(2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H63ClN8O8S — CID 166629340

About (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166629340) has the molecular formula C52H63ClN8O8S and a molecular weight of 995.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166629340
• Molecular Formula: C52H63ClN8O8S
• Molecular Weight: 995.64 g/mol
• Exact Mass: 994.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C52H63ClN8O8S/c1-31(34-8-10-35(11-9-34)47-32(2)55-30-70-47)56-49(66)43-26-38(62)29-60(43)51(68)48(52(4,5)6)57-44(63)18-19-46(65)59-24-22-58(23-25-59)21-20-54-45(64)28-40-33(3)61(42-17-16-39(69-7)27-41(40)42)50(67)36-12-14-37(53)15-13-36/h8-17,27,30-31,38,43,48,62H,18-26,28-29H2,1-7H3,(H,54,64)(H,56,66)(H,57,63)/t31-,38+,43-,48+/m0/s1
• InChIKey: JLWIAWADGYKUSP-NTIUMALKSA-N
• XLogP: 5.69
• TPSA: 195.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166629340) is (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ccc2c(c1)c(CC(=O)NCCN1CCN(C(=O)CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JLWIAWADGYKUSP-NTIUMALKSA-N. The full InChI is InChI=1S/C52H63ClN8O8S/c1-31(34-8-10-35(11-9-34)47-32(2)55-30-70-47)56-49(66)43-26-38(62)29-60(43)51(68)48(52(4,5)6)57-44(63)18-19-46(65)59-24-22-58(23-25-59)21-20-54-45(64)28-40-33(3)61(42-17-16-39(69-7)27-41(40)42)50(67)36-12-14-37(53)15-13-36/h8-17,27,30-31,38,43,48,62H,18-26,28-29H2,1-7H3,(H,54,64)(H,56,66)(H,57,63)/t31-,38+,43-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 995.64 g/mol, XLogP of 5.69, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[4-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166629340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).