CAS 1378391-45-7

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Also known as: 1378391-45-7, Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4 inverted exclamation marka,3 inverted exclamation marka:6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate, Tert-butyl (2s,4s)-2-[5-[6-[(2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate, Schembl8752756, Amy4216, Mfcd29037364

Molecular Formula

C₄₄H₅₃N₇O₇

Molecular Weight

791.9 g/mol

InChI Key

DMFDIPBYFDWGGH-FABOOFKTSA-N

1 2D Structure

CAS 1378391-45-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-/m0/s1

2.1.3 InChI Key

DMFDIPBYFDWGGH-FABOOFKTSA-N

2.1.4 Canonical SMILES

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)OC(C)(C)C)COC

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)OC(C)(C)C)COC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1378391-45-7

2. Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4 Inverted Exclamation Marka,3 Inverted Exclamation Marka:6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

3. Tert-butyl (2s,4s)-2-[5-[6-[(2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

4. Schembl8752756

5. Amy4216

6. Mfcd29037364

7. Zinc203685546

8. Ac-29305

9. I11814

10. (2s,4s)-2-[5-[1,11-dihydro-2-[(2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinecarboxylic Acid 1,1-dimethylethyl Ester

11. (2s,4s)-t-butyl 2-(5-(2-((2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

12. (2s,4s)-tert-butyl2-(5-(2-((2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

13. Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

14. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5 S)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

15. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho [1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

16. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

17. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4\',3\':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₃N₇O₇
Molecular Weight	791.9 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	791.40064706 g/mol
Monoisotopic Mass	791.40064706 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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