(2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H61N9O6S — CID 166627899

About (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166627899) has the molecular formula C47H61N9O6S and a molecular weight of 880.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-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-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166627899
• Molecular Formula: C47H61N9O6S
• Molecular Weight: 880.13 g/mol
• Exact Mass: 879.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-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)CCCN2CCN(CCCC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H61N9O6S/c1-31-42(63-30-50-31)33-15-13-32(14-16-33)28-49-45(61)39-27-36(57)29-56(39)46(62)43(47(2,3)4)53-41(59)12-8-22-55-25-23-54(24-26-55)21-7-11-40(58)51-35-19-17-34(18-20-35)44(60)52-38-10-6-5-9-37(38)48/h5-6,9-10,13-20,30,36,39,43,57H,7-8,11-12,21-29,48H2,1-4H3,(H,49,61)(H,51,58)(H,52,60)(H,53,59)/t36-,39+,43-/m1/s1
• InChIKey: BTSROZKIJVUHNO-IPQHXDNUSA-N
• XLogP: 4.88
• TPSA: 202.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.13
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-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-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166627899) is (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-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-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-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-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-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)CCCN2CCN(CCCC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BTSROZKIJVUHNO-IPQHXDNUSA-N. The full InChI is InChI=1S/C47H61N9O6S/c1-31-42(63-30-50-31)33-15-13-32(14-16-33)28-49-45(61)39-27-36(57)29-56(39)46(62)43(47(2,3)4)53-41(59)12-8-22-55-25-23-54(24-26-55)21-7-11-40(58)51-35-19-17-34(18-20-35)44(60)52-38-10-6-5-9-37(38)48/h5-6,9-10,13-20,30,36,39,43,57H,7-8,11-12,21-29,48H2,1-4H3,(H,49,61)(H,51,58)(H,52,60)(H,53,59)/t36-,39+,43-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 880.13 g/mol, XLogP of 4.88, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[4-[4-[(2-aminophenyl)carbamoyl]anilino]-4-oxobutyl]piperazin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166627899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).