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

C42H48FN5O8 — CID 58474179

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

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58474179) has the molecular formula C42H48FN5O8 and a molecular weight of 769.87 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 58474179
• Molecular Formula: C42H48FN5O8
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.35
• IUPAC Name: [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)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](Cc1cccc(F)c1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C42H48FN5O8/c43-31-16-11-14-29(22-31)23-34(46-41(52)54-27-28-12-3-1-4-13-28)40(51)48-26-32(55-42(53)47-20-9-2-10-21-47)25-35(48)36(49)24-30(15-7-8-19-44)38(50)39-45-33-17-5-6-18-37(33)56-39/h1,3-6,11-14,16-18,22,30,32,34-35H,2,7-10,15,19-21,23-27,44H2,(H,46,52)/t30-,32-,34-,35+/m1/s1
• InChIKey: JZRBGGNEBUURMJ-OOYDUHLXSA-N
• XLogP: 5.98
• TPSA: 174.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	5.98
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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58474179) is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)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](Cc1cccc(F)c1)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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is JZRBGGNEBUURMJ-OOYDUHLXSA-N. The full InChI is InChI=1S/C42H48FN5O8/c43-31-16-11-14-29(22-31)23-34(46-41(52)54-27-28-12-3-1-4-13-28)40(51)48-26-32(55-42(53)47-20-9-2-10-21-47)25-35(48)36(49)24-30(15-7-8-19-44)38(50)39-45-33-17-5-6-18-37(33)56-39/h1,3-6,11-14,16-18,22,30,32,34-35H,2,7-10,15,19-21,23-27,44H2,(H,46,52)/t30-,32-,34-,35+/m1/s1.

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

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 769.87 g/mol, XLogP of 5.98, 16 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)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58474179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).