benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

C43H45Cl2N5O7 — CID 59013125

About benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 59013125) has the molecular formula C43H45Cl2N5O7 and a molecular weight of 814.77 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 59013125
• Molecular Formula: C43H45Cl2N5O7
• Molecular Weight: 814.77 g/mol
• Exact Mass: 813.27
• IUPAC Name: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C43H45Cl2N5O7/c44-31-17-14-30(15-18-31)26-55-33-24-37(40(52)47-34(13-7-8-22-46)39(51)41-48-36-23-32(45)19-21-38(36)57-41)50(25-33)42(53)35(20-16-28-9-3-1-4-10-28)49-43(54)56-27-29-11-5-2-6-12-29/h1-6,9-12,14-15,17-19,21,23,33-35,37H,7-8,13,16,20,22,24-27,46H2,(H,47,52)(H,49,54)/t33-,34+,35-,37+/m1/s1
• InChIKey: PJEMAIWKSIZBGP-WNFBGFHMSA-N
• XLogP: 7.05
• TPSA: 166.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 59013125) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2cc(Cl)ccc2o1.

What is the InChIKey of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is PJEMAIWKSIZBGP-WNFBGFHMSA-N. The full InChI is InChI=1S/C43H45Cl2N5O7/c44-31-17-14-30(15-18-31)26-55-33-24-37(40(52)47-34(13-7-8-22-46)39(51)41-48-36-23-32(45)19-21-38(36)57-41)50(25-33)42(53)35(20-16-28-9-3-1-4-10-28)49-43(54)56-27-29-11-5-2-6-12-29/h1-6,9-12,14-15,17-19,21,23,33-35,37H,7-8,13,16,20,22,24-27,46H2,(H,47,52)(H,49,54)/t33-,34+,35-,37+/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 814.77 g/mol, XLogP of 7.05, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59013125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).