benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

C42H45N5O6 — CID 44563626

About benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563626) has the molecular formula C42H45N5O6 and a molecular weight of 715.85 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 44563626
• Molecular Formula: C42H45N5O6
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.34
• IUPAC Name: benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C42H45N5O6/c43-26-13-12-21-34(38(48)40-45-33-20-10-11-22-36(33)53-40)44-39(49)37-32(31-18-8-3-9-19-31)25-27-47(37)41(50)35(24-23-29-14-4-1-5-15-29)46-42(51)52-28-30-16-6-2-7-17-30/h1-11,14-20,22,32,34-35,37H,12-13,21,23-28,43H2,(H,44,49)(H,46,51)/t32-,34+,35-,37+/m1/s1
• InChIKey: NTAUDCVZBTZLNG-LXLNROOHSA-N
• XLogP: 5.94
• TPSA: 156.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
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 N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563626) is benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is NTAUDCVZBTZLNG-LXLNROOHSA-N. The full InChI is InChI=1S/C42H45N5O6/c43-26-13-12-21-34(38(48)40-45-33-20-10-11-22-36(33)53-40)44-39(49)37-32(31-18-8-3-9-19-31)25-27-47(37)41(50)35(24-23-29-14-4-1-5-15-29)46-42(51)52-28-30-16-6-2-7-17-30/h1-11,14-20,22,32,34-35,37H,12-13,21,23-28,43H2,(H,44,49)(H,46,51)/t32-,34+,35-,37+/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 715.85 g/mol, XLogP of 5.94, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[(2S,3R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).