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Also known as: Crv431, Cpi-431, Crv-431, Cpi-431-32, Rencofilstat [usan], M3h4d91ay5

Molecular Formula

C₆₇H₁₂₂N₁₂O₁₃

Molecular Weight

1303.8 g/mol

InChI Key

KBARHGHBFILILC-NGIJKBHDSA-N

FDA UNII

M3H4D91AY5

1 2D Structure

Rencofilstat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]acetamide

2.1.2 InChI

InChI=1S/C67H122N12O13/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1

2.1.3 InChI Key

KBARHGHBFILILC-NGIJKBHDSA-N

2.1.4 Canonical SMILES

CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CCCCCCNC(=O)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C

2.1.5 Isomeric SMILES

CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CCCCCCNC(=O)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C

2.2 Other Identifiers

2.2.1 UNII

M3H4D91AY5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Crv-431

2. Crv431

3. N-((7r,8r)-8-((2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-8-h

2.3.2 Depositor-Supplied Synonyms

1. Crv431

2. Cpi-431

3. Crv-431

4. Cpi-431-32

5. Rencofilstat [usan]

6. M3h4d91ay5

7. 1383420-08-3

8. Rencofilstat [inn]

9. Unii-m3h4d91ay5

10. Cpi431

11. Chembl4297487

12. Gtpl11612

13. Who 11781

14. 6-((2s,3r,4r)-10-acetamido-3-hydroxy-4-methyl-2-(methylamino)decanoic Acid)-8-(n-methyl-dalanine)cyclosporin A; 1,11-anhydro(l-alanyl-d-alanyl-n-methyl-l-leucyl-n-methyl-l-leucyl-n-methyl-l-valyl-(3r,4r)-10-acetamido-3-hydroxyn,4-dimethyl-l-2-aminodecanoyl-l-2-aminobutanoyl-nmethyl-d-alanyl-n-methyl-l-leucyl-l-valyl-n-methyl-l-leucine)

15. Cyclosporin A, 6-((2s,3r,4r)-10-(acetylamino)-3-hydroxy-4-methyl-2-(methylamino)decanoic Acid)-8-(n-methyl-d-alanine)-

16. N-((7r,8r)-8-((2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-8-h

17. N-((7r,8r)-8-((2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,8,10,16,20,23,25,28,31-decamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-8-hydroxy-7-methyloctyl)acetamide

18. N-[(7r,8r)-8-[(2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]-8-hydroxy-7-methyloctyl]acetamide

19. N-[(7r,8r)-8-[(2s,5s,8r,11s,14s,17s,20s,23r,26s,29s,32s)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]acetamide

2.4 Create Date

2018-09-09

3 Chemical and Physical Properties

Molecular Formula	C₆₇H₁₂₂N₁₂O₁₃
Molecular Weight	1303.8 g/mol
XLogP3	8.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	20
Exact Mass	1302.92543199 g/mol
Monoisotopic Mass	1302.92543199 g/mol
Topological Polar Surface Area	308 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	2490
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1