(3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide

C56H66ClN11O9S3 — CID 164999429

About (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide

(3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide (PubChem CID 164999429) has the molecular formula C56H66ClN11O9S3 and a molecular weight of 1168.87 g/mol. Its IUPAC name is (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide.

Molecular Properties

• Compound Name: (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide
• PubChem CID: 164999429
• Molecular Formula: C56H66ClN11O9S3
• Molecular Weight: 1168.87 g/mol
• Exact Mass: 1167.39
• IUPAC Name: (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=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/C56H66ClN11O9S3/c1-28-30(3)80-55-45(28)47(33-15-17-36(57)18-16-33)61-40(51-66-65-31(4)68(51)55)23-43(72)59-24-35-21-37(69)9-8-10-42(71)46(32-11-13-34(14-12-32)48-29(2)60-27-79-48)64-53(76)41-22-38(70)25-67(41)54(77)49(56(5,6)7)63-44(73)26-78-20-19-39(50(58)74)62-52(35)75/h11-18,27,35,38-41,46,49,70H,8-10,19-26H2,1-7H3,(H2,58,74)(H,59,72)(H,62,75)(H,63,73)(H,64,76)/t35-,38-,39-,40+,41+,46-,49-/m1/s1
• InChIKey: UHPYAYXCZHQTAB-JPWSAXTGSA-N
• XLogP: 5.51
• TPSA: 290.13 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	1168.87
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide?

The IUPAC name of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide (CID 164999429) is (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide.

What is the SMILES notation for (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide?

The canonical SMILES for (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide is Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=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 (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide?

The InChIKey is UHPYAYXCZHQTAB-JPWSAXTGSA-N. The full InChI is InChI=1S/C56H66ClN11O9S3/c1-28-30(3)80-55-45(28)47(33-15-17-36(57)18-16-33)61-40(51-66-65-31(4)68(51)55)23-43(72)59-24-35-21-37(69)9-8-10-42(71)46(32-11-13-34(14-12-32)48-29(2)60-27-79-48)64-53(76)41-22-38(70)25-67(41)54(77)49(56(5,6)7)63-44(73)26-78-20-19-39(50(58)74)62-52(35)75/h11-18,27,35,38-41,46,49,70H,8-10,19-26H2,1-7H3,(H2,58,74)(H,59,72)(H,62,75)(H,63,73)(H,64,76)/t35-,38-,39-,40+,41+,46-,49-/m1/s1.

What are the key properties of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide?

(3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide has a molecular weight of 1168.87 g/mol, XLogP of 5.51, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[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-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide is sourced from PubChem (CID 164999429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).