(1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide

C57H67ClN10O9S3 — CID 165102363

About (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide

(1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide (PubChem CID 165102363) has the molecular formula C57H67ClN10O9S3 and a molecular weight of 1167.88 g/mol. Its IUPAC name is (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide
• PubChem CID: 165102363
• Molecular Formula: C57H67ClN10O9S3
• Molecular Weight: 1167.88 g/mol
• Exact Mass: 1166.39
• IUPAC Name: (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CC3C(=O)[C@H](C(C)(C)C)NC(=O)CSCC[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)CC(=O)CCCC2=O)cc1
• InChI: InChI=1S/C57H67ClN10O9S3/c1-28-30(3)80-56-46(28)48(33-15-17-36(58)18-16-33)62-42(53-67-66-31(4)68(53)56)24-44(72)60-25-35-21-37(69)9-8-10-43(71)47(32-11-13-34(14-12-32)50-29(2)61-27-79-50)65-55(77)40-23-38(70)22-39(40)49(74)51(57(5,6)7)64-45(73)26-78-20-19-41(52(59)75)63-54(35)76/h11-18,27,35,38-42,47,51,70H,8-10,19-26H2,1-7H3,(H2,59,75)(H,60,72)(H,63,76)(H,64,73)(H,65,77)/t35-,38+,39?,40-,41-,42+,47-,51-/m1/s1
• InChIKey: RUROPGNGOYYWLM-NADNWYEJSA-N
• XLogP: 6.50
• TPSA: 286.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.88
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide?

The IUPAC name of (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide (CID 165102363) is (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide.

What is the SMILES notation for (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide?

The canonical SMILES for (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide is Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CC3C(=O)[C@H](C(C)(C)C)NC(=O)CSCC[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)CC(=O)CCCC2=O)cc1.

What is the InChIKey of (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide?

The InChIKey is RUROPGNGOYYWLM-NADNWYEJSA-N. The full InChI is InChI=1S/C57H67ClN10O9S3/c1-28-30(3)80-56-46(28)48(33-15-17-36(58)18-16-33)62-42(53-67-66-31(4)68(53)56)24-44(72)60-25-35-21-37(69)9-8-10-43(71)47(32-11-13-34(14-12-32)50-29(2)61-27-79-50)65-55(77)40-23-38(70)22-39(40)49(74)51(57(5,6)7)64-45(73)26-78-20-19-41(52(59)75)63-54(35)76/h11-18,27,35,38-42,47,51,70H,8-10,19-26H2,1-7H3,(H2,59,75)(H,60,72)(H,63,76)(H,64,73)(H,65,77)/t35-,38+,39?,40-,41-,42+,47-,51-/m1/s1.

What are the key properties of (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide?

(1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide has a molecular weight of 1167.88 g/mol, XLogP of 6.50, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,11R,14R,21S,25S)-21-tert-butyl-11-[[[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]-25-hydroxy-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,9,12,19,22-hexaoxo-17-thia-3,13,20-triazabicyclo[21.3.0]hexacosane-14-carboxamide is sourced from PubChem (CID 165102363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).