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

C36H47N5O8S — CID 58473893

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

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58473893) has the molecular formula C36H47N5O8S and a molecular weight of 709.87 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]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-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 58473893
• Molecular Formula: C36H47N5O8S
• Molecular Weight: 709.87 g/mol
• Exact Mass: 709.31
• IUPAC Name: [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: CS(=O)(=O)N[C@H](CCc1ccccc1)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)CC(CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C36H47N5O8S/c1-50(46,47)39-29(18-17-25-12-4-2-5-13-25)35(44)41-24-27(48-36(45)40-20-10-3-11-21-40)23-30(41)31(42)22-26(14-8-9-19-37)33(43)34-38-28-15-6-7-16-32(28)49-34/h2,4-7,12-13,15-16,26-27,29-30,39H,3,8-11,14,17-24,37H2,1H3/t26?,27-,29-,30+/m1/s1
• InChIKey: YTCODUFAVZBOFS-CDXQMSQQSA-N
• XLogP: 3.86
• TPSA: 182.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	3.86
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-(methanesulfonamido)-4-phenylbutanoyl]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-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58473893) is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]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-(methanesulfonamido)-4-phenylbutanoyl]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-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is CS(=O)(=O)N[C@H](CCc1ccccc1)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)CC(CCCCN)C(=O)c1nc2ccccc2o1.

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

The InChIKey is YTCODUFAVZBOFS-CDXQMSQQSA-N. The full InChI is InChI=1S/C36H47N5O8S/c1-50(46,47)39-29(18-17-25-12-4-2-5-13-25)35(44)41-24-27(48-36(45)40-20-10-3-11-21-40)23-30(41)31(42)22-26(14-8-9-19-37)33(43)34-38-28-15-6-7-16-32(28)49-34/h2,4-7,12-13,15-16,26-27,29-30,39H,3,8-11,14,17-24,37H2,1H3/t26?,27-,29-,30+/m1/s1.

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

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 709.87 g/mol, XLogP of 3.86, 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)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58473893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).