(3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

C52H60ClN13O8S3 — CID 167005823

About (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

(3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (PubChem CID 167005823) has the molecular formula C52H60ClN13O8S3 and a molecular weight of 1126.79 g/mol. Its IUPAC name is (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
• PubChem CID: 167005823
• Molecular Formula: C52H60ClN13O8S3
• Molecular Weight: 1126.79 g/mol
• Exact Mass: 1125.35
• IUPAC Name: (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C52H60ClN13O8S3/c1-25-27(3)77-51-40(25)41(29-14-16-32(53)17-15-29)59-33(46-64-63-28(4)66(46)51)19-37(67)55-20-34-47(71)60-35(45(54)70)22-75-23-39(69)61-44(52(5,6)7)50(74)65-18-8-9-36(65)48(72)62-42(49(73)56-21-38(68)58-34)30-10-12-31(13-11-30)43-26(2)57-24-76-43/h10-17,24,33-36,42,44H,8-9,18-23H2,1-7H3,(H2,54,70)(H,55,67)(H,56,73)(H,58,68)(H,60,71)(H,61,69)(H,62,72)/t33-,34-,35+,36-,42-,44+/m0/s1
• InChIKey: CYIRVYZZPFVSRS-YQYQLNPHSA-N
• XLogP: 3.44
• TPSA: 293.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.79
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The IUPAC name of (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (CID 167005823) is (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

What is the SMILES notation for (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The canonical SMILES for (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1.

What is the InChIKey of (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The InChIKey is CYIRVYZZPFVSRS-YQYQLNPHSA-N. The full InChI is InChI=1S/C52H60ClN13O8S3/c1-25-27(3)77-51-40(25)41(29-14-16-32(53)17-15-29)59-33(46-64-63-28(4)66(46)51)19-37(67)55-20-34-47(71)60-35(45(54)70)22-75-23-39(69)61-44(52(5,6)7)50(74)65-18-8-9-36(65)48(72)62-42(49(73)56-21-38(68)58-34)30-10-12-31(13-11-30)43-26(2)57-24-76-43/h10-17,24,33-36,42,44H,8-9,18-23H2,1-7H3,(H2,54,70)(H,55,67)(H,56,73)(H,58,68)(H,60,71)(H,61,69)(H,62,72)/t33-,34-,35+,36-,42-,44+/m0/s1.

What are the key properties of (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

(3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide has a molecular weight of 1126.79 g/mol, XLogP of 3.44, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,21S)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is sourced from PubChem (CID 167005823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).