benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate

C32H36N6O5 — CID 158152091

About benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate

benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate (PubChem CID 158152091) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
• PubChem CID: 158152091
• Molecular Formula: C32H36N6O5
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.27
• IUPAC Name: benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
• SMILES: NC(=O)NCCC[C@@H](C(=O)Nc1ccc(CO)cc1)n1cc([C@@H](CC(=O)OCc2ccccc2)Cc2ccccc2)nn1
• InChI: InChI=1S/C32H36N6O5/c33-32(42)34-17-7-12-29(31(41)35-27-15-13-24(21-39)14-16-27)38-20-28(36-37-38)26(18-23-8-3-1-4-9-23)19-30(40)43-22-25-10-5-2-6-11-25/h1-6,8-11,13-16,20,26,29,39H,7,12,17-19,21-22H2,(H,35,41)(H3,33,34,42)/t26-,29+/m1/s1
• InChIKey: QLHNOIJZINWRBM-UHSQPCAPSA-N
• XLogP: 3.86
• TPSA: 161.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
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 benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate?

The IUPAC name of benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate (CID 158152091) is benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate.

What is the SMILES notation for benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate?

The canonical SMILES for benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate is NC(=O)NCCC[C@@H](C(=O)Nc1ccc(CO)cc1)n1cc([C@@H](CC(=O)OCc2ccccc2)Cc2ccccc2)nn1.

What is the InChIKey of benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate?

The InChIKey is QLHNOIJZINWRBM-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H36N6O5/c33-32(42)34-17-7-12-29(31(41)35-27-15-13-24(21-39)14-16-27)38-20-28(36-37-38)26(18-23-8-3-1-4-9-23)19-30(40)43-22-25-10-5-2-6-11-25/h1-6,8-11,13-16,20,26,29,39H,7,12,17-19,21-22H2,(H,35,41)(H3,33,34,42)/t26-,29+/m1/s1.

What are the key properties of benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate?

benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate has a molecular weight of 584.68 g/mol, XLogP of 3.86, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate is sourced from PubChem (CID 158152091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).