[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C48H53N5O8 — CID 58474081

About [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58474081) has the molecular formula C48H53N5O8 and a molecular weight of 827.98 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 58474081
• Molecular Formula: C48H53N5O8
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.39
• IUPAC Name: [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C48H53N5O8/c49-25-11-10-18-37(44(55)45-50-39-19-8-9-20-43(39)61-45)29-42(54)41-30-38(60-48(58)52-26-12-3-13-27-52)31-53(41)46(56)40(51-47(57)59-32-34-14-4-1-5-15-34)28-33-21-23-36(24-22-33)35-16-6-2-7-17-35/h1-2,4-9,14-17,19-24,37-38,40-41H,3,10-13,18,25-32,49H2,(H,51,57)/t37-,38-,40-,41+/m1/s1
• InChIKey: ZNBUZACUKBTXCW-GQVBYHJSSA-N
• XLogP: 7.51
• TPSA: 174.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58474081) is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is ZNBUZACUKBTXCW-GQVBYHJSSA-N. The full InChI is InChI=1S/C48H53N5O8/c49-25-11-10-18-37(44(55)45-50-39-19-8-9-20-43(39)61-45)29-42(54)41-30-38(60-48(58)52-26-12-3-13-27-52)31-53(41)46(56)40(51-47(57)59-32-34-14-4-1-5-15-34)28-33-21-23-36(24-22-33)35-16-6-2-7-17-35/h1-2,4-9,14-17,19-24,37-38,40-41H,3,10-13,18,25-32,49H2,(H,51,57)/t37-,38-,40-,41+/m1/s1.

What are the key properties of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 827.98 g/mol, XLogP of 7.51, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58474081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).