(2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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 145155395

About (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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 145155395) has the molecular formula C59H71ClN10O7S2 and a molecular weight of 1131.87 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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: 145155395
• Molecular Formula: C59H71ClN10O7S2
• Molecular Weight: 1131.87 g/mol
• Exact Mass: 1130.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)OCCC(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)79-55-47(33)48(39-21-23-41(60)24-22-39)63-43(51-68-67-36(4)70(51)55)29-46(72)66-58(8,9)25-26-77-59(10,11)56(76)64-44(27-37-15-13-12-14-16-37)52(73)65-50(57(5,6)7)54(75)69-31-42(71)28-45(69)53(74)61-30-38-17-19-40(20-18-38)49-34(2)62-32-78-49/h12-24,32,42-45,50,71H,25-31H2,1-11H3,(H,61,74)(H,64,76)(H,65,73)(H,66,72)/t42-,43+,44+,45+,50-/m1/s1
• InChIKey: NSOSSILTKLUYCC-JOTFZOCLSA-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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 145155395) is (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)OCCC(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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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 NSOSSILTKLUYCC-JOTFZOCLSA-N. The full InChI is InChI=1S/C59H71ClN10O7S2/c1-33-35(3)79-55-47(33)48(39-21-23-41(60)24-22-39)63-43(51-68-67-36(4)70(51)55)29-46(72)66-58(8,9)25-26-77-59(10,11)56(76)64-44(27-37-15-13-12-14-16-37)52(73)65-50(57(5,6)7)54(75)69-31-42(71)28-45(69)53(74)61-30-38-17-19-40(20-18-38)49-34(2)62-32-78-49/h12-24,32,42-45,50,71H,25-31H2,1-11H3,(H,61,74)(H,64,76)(H,65,73)(H,66,72)/t42-,43+,44+,45+,50-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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-[(2S)-2-[[(2S)-2-[[2-[3-[[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]-3-methylbutoxy]-2-methylpropanoyl]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 145155395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).