(2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H60N6O5S — CID 172815526

About (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 172815526) has the molecular formula C47H60N6O5S and a molecular weight of 821.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 172815526
• Molecular Formula: C47H60N6O5S
• Molecular Weight: 821.10 g/mol
• Exact Mass: 820.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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)CCCCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H60N6O5S/c1-33-43(59-32-49-33)37-23-21-34(22-24-37)30-48-45(57)39-29-38(54)31-53(39)46(58)44(47(2,3)4)50-40(55)19-13-5-6-14-20-41(56)51-25-27-52(28-26-51)42(35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,15-18,21-24,32,38-39,42,44,54H,5-6,13-14,19-20,25-31H2,1-4H3,(H,48,57)(H,50,55)/t38-,39+,44-/m1/s1
• InChIKey: STHAHLQLVBLPAQ-JUDNIGJXSA-N
• XLogP: 6.50
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.10
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 172815526) is (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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)CCCCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is STHAHLQLVBLPAQ-JUDNIGJXSA-N. The full InChI is InChI=1S/C47H60N6O5S/c1-33-43(59-32-49-33)37-23-21-34(22-24-37)30-48-45(57)39-29-38(54)31-53(39)46(58)44(47(2,3)4)50-40(55)19-13-5-6-14-20-41(56)51-25-27-52(28-26-51)42(35-15-9-7-10-16-35)36-17-11-8-12-18-36/h7-12,15-18,21-24,32,38-39,42,44,54H,5-6,13-14,19-20,25-31H2,1-4H3,(H,48,57)(H,50,55)/t38-,39+,44-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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 821.10 g/mol, XLogP of 6.50, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]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 172815526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).