(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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

C56H61F2N13O12S3 — CID 167005880

About (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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

(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 167005880) has the molecular formula C56H61F2N13O12S3 and a molecular weight of 1242.38 g/mol. Its IUPAC name is (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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: (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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: 167005880
• Molecular Formula: C56H61F2N13O12S3
• Molecular Weight: 1242.38 g/mol
• Exact Mass: 1241.37
• IUPAC Name: (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3cc(F)c(F)cn3)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C56H61F2N13O12S3/c1-26-47(85-25-64-26)28-9-7-27(8-10-28)45-53(79)63-18-42(73)65-37(51(77)66-38(49(59)75)22-84-23-43(74)67-48(56(2,3)4)55(81)71-20-31(72)12-40(71)52(78)68-45)17-62-50(76)32-13-39-33(11-29(32)24-86(6,82)83)34-21-69(5)54(80)46-44(34)30(15-61-46)19-70(39)41-14-35(57)36(58)16-60-41/h7-11,13-16,21,25,31,37-38,40,45,48,61,72H,12,17-20,22-24H2,1-6H3,(H2,59,75)(H,62,76)(H,63,79)(H,65,73)(H,66,77)(H,67,74)(H,68,78)/t31-,37-,38-,40+,45-,48?/m1/s1
• InChIKey: FPVQWMXBFGVHGK-ZDARUTAUSA-N
• XLogP: 1.23
• TPSA: 359.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.38
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 167005880) is (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3cc(F)c(F)cn3)NC(=O)CNC2=O)cc1.

What is the InChIKey of (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 FPVQWMXBFGVHGK-ZDARUTAUSA-N. The full InChI is InChI=1S/C56H61F2N13O12S3/c1-26-47(85-25-64-26)28-9-7-27(8-10-28)45-53(79)63-18-42(73)65-37(51(77)66-38(49(59)75)22-84-23-43(74)67-48(56(2,3)4)55(81)71-20-31(72)12-40(71)52(78)68-45)17-62-50(76)32-13-39-33(11-29(32)24-86(6,82)83)34-21-69(5)54(80)46-44(34)30(15-61-46)19-70(39)41-14-35(57)36(58)16-60-41/h7-11,13-16,21,25,31,37-38,40,45,48,61,72H,12,17-20,22-24H2,1-6H3,(H2,59,75)(H,62,76)(H,63,79)(H,65,73)(H,66,77)(H,67,74)(H,68,78)/t31-,37-,38-,40+,45-,48?/m1/s1.

What are the key properties of (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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?

(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 1242.38 g/mol, XLogP of 1.23, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[8-(4,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]methyl]-23-hydroxy-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 167005880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).