(3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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

C53H62ClN13O8S3 — CID 167005783

About (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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 167005783) has the molecular formula C53H62ClN13O8S3 and a molecular weight of 1140.82 g/mol. Its IUPAC name is (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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: 167005783
• Molecular Formula: C53H62ClN13O8S3
• Molecular Weight: 1140.82 g/mol
• Exact Mass: 1139.37
• IUPAC Name: (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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](CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C53H62ClN13O8S3/c1-26-28(3)78-52-41(26)42(30-14-16-33(54)17-15-30)60-35(47-65-64-29(4)67(47)52)21-38(68)56-19-18-34-48(72)61-36(46(55)71)23-76-24-40(70)62-45(53(5,6)7)51(75)66-20-8-9-37(66)49(73)63-43(50(74)57-22-39(69)59-34)31-10-12-32(13-11-31)44-27(2)58-25-77-44/h10-17,25,34-37,43,45H,8-9,18-24H2,1-7H3,(H2,55,71)(H,56,68)(H,57,74)(H,59,69)(H,61,72)(H,62,70)(H,63,73)/t34-,35+,36-,37+,43-,45-/m1/s1
• InChIKey: FULDKFZXIDRRDM-GALIYKDASA-N
• XLogP: 3.83
• TPSA: 293.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.82
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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 167005783) is (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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](CCNC(=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,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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 FULDKFZXIDRRDM-GALIYKDASA-N. The full InChI is InChI=1S/C53H62ClN13O8S3/c1-26-28(3)78-52-41(26)42(30-14-16-33(54)17-15-30)60-35(47-65-64-29(4)67(47)52)21-38(68)56-19-18-34-48(72)61-36(46(55)71)23-76-24-40(70)62-45(53(5,6)7)51(75)66-20-8-9-37(66)49(73)63-43(50(74)57-22-39(69)59-34)31-10-12-32(13-11-31)44-27(2)58-25-77-44/h10-17,25,34-37,43,45H,8-9,18-24H2,1-7H3,(H2,55,71)(H,56,68)(H,57,74)(H,59,69)(H,61,72)(H,62,70)(H,63,73)/t34-,35+,36-,37+,43-,45-/m1/s1.

What are the key properties of (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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 1140.82 g/mol, XLogP of 3.83, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,18R,21S)-3-tert-butyl-12-[2-[[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]ethyl]-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 167005783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).