(3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

C106H122Cl2N24O18S6 — CID 164984568

About (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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 164984568) has the molecular formula C106H122Cl2N24O18S6 and a molecular weight of 2283.60 g/mol. Its IUPAC name is (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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: 164984568
• Molecular Formula: C106H122Cl2N24O18S6
• Molecular Weight: 2283.60 g/mol
• Exact Mass: 2280.71
• IUPAC Name: (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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: Cc1ccsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=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.Cc1ccsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=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/2C53H61ClN12O9S3/c2*1-25-16-17-77-44(25)31-10-8-30(9-11-31)43-50(74)57-21-39(69)58-35(48(72)60-36(46(55)71)23-76-24-40(70)61-45(53(5,6)7)51(75)65-22-33(67)18-37(65)49(73)62-43)20-56-38(68)19-34-47-64-63-28(4)66(47)52-41(26(2)27(3)78-52)42(59-34)29-12-14-32(54)15-13-29/h2*8-17,33-37,43,45,67H,18-24H2,1-7H3,(H2,55,71)(H,56,68)(H,57,74)(H,58,69)(H,60,72)(H,61,70)(H,62,73)/t33-,34+,35-,36-,37+,43+,45-;33-,34+,35-,36-,37+,43-,45-/m11/s1
• InChIKey: FYZDVCOZOSNFRR-NGDAXFTFSA-N
• XLogP: 6.02
• TPSA: 602.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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 164984568) is (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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 Cc1ccsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=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.Cc1ccsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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 FYZDVCOZOSNFRR-NGDAXFTFSA-N. The full InChI is InChI=1S/2C53H61ClN12O9S3/c2*1-25-16-17-77-44(25)31-10-8-30(9-11-31)43-50(74)57-21-39(69)58-35(48(72)60-36(46(55)71)23-76-24-40(70)61-45(53(5,6)7)51(75)65-22-33(67)18-37(65)49(73)62-43)20-56-38(68)19-34-47-64-63-28(4)66(47)52-41(26(2)27(3)78-52)42(59-34)29-12-14-32(54)15-13-29/h2*8-17,33-37,43,45,67H,18-24H2,1-7H3,(H2,55,71)(H,56,68)(H,57,74)(H,58,69)(H,60,72)(H,61,70)(H,62,73)/t33-,34+,35-,36-,37+,43+,45-;33-,34+,35-,36-,37+,43-,45-/m11/s1.

What are the key properties of (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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 2283.60 g/mol, XLogP of 6.02, 16 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,18S,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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,12R,18R,21S,23R)-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]-23-hydroxy-18-[4-(3-methylthiophen-2-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 164984568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).