(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

C42H46N6O6 — CID 59013386

About (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 59013386) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59013386
• Molecular Formula: C42H46N6O6
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.35
• IUPAC Name: (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)Nc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C42H46N6O6/c43-25-13-12-21-34(38(49)40-46-33-20-10-11-22-37(33)54-40)45-39(50)36-26-32(53-28-30-16-6-2-7-17-30)27-48(36)41(51)35(24-23-29-14-4-1-5-15-29)47-42(52)44-31-18-8-3-9-19-31/h1-11,14-20,22,32,34-36H,12-13,21,23-28,43H2,(H,45,50)(H2,44,47,52)/t32-,34+,35-,36+/m1/s1
• InChIKey: UJIJNOVJGWNWSX-PGQTVUBTSA-N
• XLogP: 5.63
• TPSA: 168.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	5.63
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 (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide (CID 59013386) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)Nc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UJIJNOVJGWNWSX-PGQTVUBTSA-N. The full InChI is InChI=1S/C42H46N6O6/c43-25-13-12-21-34(38(49)40-46-33-20-10-11-22-37(33)54-40)45-39(50)36-26-32(53-28-30-16-6-2-7-17-30)27-48(36)41(51)35(24-23-29-14-4-1-5-15-29)47-42(52)44-31-18-8-3-9-19-31/h1-11,14-20,22,32,34-36H,12-13,21,23-28,43H2,(H,45,50)(H2,44,47,52)/t32-,34+,35-,36+/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 730.87 g/mol, XLogP of 5.63, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-phenylmethoxy-1-[(2R)-4-phenyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59013386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).