N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide

C52H60ClN13O9S2 — CID 164724452

About N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide

N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide (PubChem CID 164724452) has the molecular formula C52H60ClN13O9S2 and a molecular weight of 1110.72 g/mol. Its IUPAC name is N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide.

Molecular Properties

• Compound Name: N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide
• PubChem CID: 164724452
• Molecular Formula: C52H60ClN13O9S2
• Molecular Weight: 1110.72 g/mol
• Exact Mass: 1109.38
• IUPAC Name: N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide
• SMILES: Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)[C@H](C)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/C52H60ClN13O9S2/c1-24-27(4)77-51-40(24)41(29-13-15-32(53)16-14-29)60-34(45-64-63-28(5)66(45)51)18-37(68)54-19-35-47(72)58-26(3)46(71)55-21-39(70)61-44(52(6,7)8)50(75)65-22-33(67)17-36(65)48(73)62-42(49(74)56-20-38(69)59-35)30-9-11-31(12-10-30)43-25(2)57-23-76-43/h9-16,23,26,33-36,42,44,67H,17-22H2,1-8H3,(H,54,68)(H,55,71)(H,56,74)(H,58,72)(H,59,69)(H,61,70)(H,62,73)/t26-,33+,34-,35+,36-,42+,44+/m0/s1
• InChIKey: GLPJXMAWMTZODL-KCXZIMKFSA-N
• XLogP: 2.32
• TPSA: 300.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.72
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

The IUPAC name of N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide (CID 164724452) is N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide.

What is the SMILES notation for N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

The canonical SMILES for N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide is Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)[C@H](C)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 N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

The InChIKey is GLPJXMAWMTZODL-KCXZIMKFSA-N. The full InChI is InChI=1S/C52H60ClN13O9S2/c1-24-27(4)77-51-40(24)41(29-13-15-32(53)16-14-29)60-34(45-64-63-28(5)66(45)51)18-37(68)54-19-35-47(72)58-26(3)46(71)55-21-39(70)61-44(52(6,7)8)50(75)65-22-33(67)17-36(65)48(73)62-42(49(74)56-20-38(69)59-35)30-9-11-31(12-10-30)43-25(2)57-23-76-43/h9-16,23,26,33-36,42,44,67H,17-22H2,1-8H3,(H,54,68)(H,55,71)(H,56,74)(H,58,72)(H,59,69)(H,61,70)(H,62,73)/t26-,33+,34-,35+,36-,42+,44+/m0/s1.

What are the key properties of N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide has a molecular weight of 1110.72 g/mol, XLogP of 2.32, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9S,12R,18R,21S,23R)-3-tert-butyl-23-hydroxy-9-methyl-18-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide is sourced from PubChem (CID 164724452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).