(2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H71ClN10O7S2 — CID 134274722

About (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134274722) has the molecular formula C59H71ClN10O7S2 and a molecular weight of 1131.87 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134274722
• Molecular Formula: C59H71ClN10O7S2
• Molecular Weight: 1131.87 g/mol
• Exact Mass: 1130.46
• IUPAC Name: (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)(C)OCC(C)(C)NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
• InChI: InChI=1S/C59H71ClN10O7S2/c1-33-35(3)79-56-48(33)49(39-21-23-41(60)24-22-39)64-43(52-68-67-36(4)70(52)56)27-46(72)66-58(8,9)31-77-59(10,11)28-47(73)63-44(25-37-15-13-12-14-16-37)53(74)65-51(57(5,6)7)55(76)69-30-42(71)26-45(69)54(75)61-29-38-17-19-40(20-18-38)50-34(2)62-32-78-50/h12-24,32,42-45,51,71H,25-31H2,1-11H3,(H,61,75)(H,63,73)(H,65,74)(H,66,72)/t42-,43+,44+,45+,51?/m1/s1
• InChIKey: CSBLOCSICOMOCJ-GXFGVHLQSA-N
• XLogP: 8.24
• TPSA: 222.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.87
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134274722) is (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)(C)OCC(C)(C)NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CSBLOCSICOMOCJ-GXFGVHLQSA-N. The full InChI is InChI=1S/C59H71ClN10O7S2/c1-33-35(3)79-56-48(33)49(39-21-23-41(60)24-22-39)64-43(52-68-67-36(4)70(52)56)27-46(72)66-58(8,9)31-77-59(10,11)28-47(73)63-44(25-37-15-13-12-14-16-37)53(74)65-51(57(5,6)7)55(76)69-30-42(71)26-45(69)54(75)61-29-38-17-19-40(20-18-38)50-34(2)62-32-78-50/h12-24,32,42-45,51,71H,25-31H2,1-11H3,(H,61,75)(H,63,73)(H,65,74)(H,66,72)/t42-,43+,44+,45+,51?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1131.87 g/mol, XLogP of 8.24, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[(2S)-2-[[3-[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]-2-methylpropoxy]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134274722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).