CAS 6233-83-6

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Also known as: 6233-83-6, 6233-83-6 (acetate), (s)-n-((s)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)-1-((4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-((s)-sec-butyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide acetate, Acetic acid;(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide, Unii-4nr672t8nl, Einecs 228-347-5

Molecular Formula

C₄₅H₇₀N₁₂O₁₄S₂

Molecular Weight

1067.2 g/mol

InChI Key

DSZOEVVLZMNAEH-BXUJZNQYSA-N

1 2D Structure

CAS 6233-83-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C43H66N12O12S2.C2H4O2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;1-2(3)4/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);1H3,(H,3,4)/t22-,25-,26-,27-,28-,29-,30-,31-,35-;/m0./s1

2.1.3 InChI Key

DSZOEVVLZMNAEH-BXUJZNQYSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6233-83-6

2. 6233-83-6 (acetate)

3. (s)-n-((s)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)-1-((4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-((s)-sec-butyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide Acetate

4. Acetic Acid;(2s)-1-[(4r,7s,10s,13s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-n-[(2s)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

5. Unii-4nr672t8nl

6. Einecs 228-347-5

7. Orasthin; Ossitocina

8. A-hypophamine Acetate

9. Oxytocic Hormone Acetate

10. Ncgc00166145-02

11. Dsstox_cid_26552

12. Dsstox_rid_81713

13. Dsstox_gsid_46552

14. 4nr672t8nl

15. Schembl2126148

16. Chembl3185709

17. Dtxsid1046552

18. Tox21_112339

19. At13256

20. Ccg-270627

21. Oxytocin Acetate (50-56-6 Free Base)

22. Cas-6233-83-6

23. A915765

24. Q27260257

2.3 Create Date

2007-02-05

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₇₀N₁₂O₁₄S₂
Molecular Weight	1067.2 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	17
Exact Mass	1066.45758730 g/mol
Monoisotopic Mass	1066.45758730 g/mol
Topological Polar Surface Area	487 Å²
Heavy Atom Count	73
Formal Charge	0
Complexity	1900
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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