cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate

C43H50ClN5O7 — CID 24968954

About cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate

cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate (PubChem CID 24968954) has the molecular formula C43H50ClN5O7 and a molecular weight of 784.35 g/mol. Its IUPAC name is cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate
• PubChem CID: 24968954
• Molecular Formula: C43H50ClN5O7
• Molecular Weight: 784.35 g/mol
• Exact Mass: 783.34
• IUPAC Name: cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)OC1CCCCC1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C43H50ClN5O7/c44-31-23-21-30(22-24-31)28-54-33-26-37(40(51)46-35(18-9-10-25-45)39(50)41-47-34-17-7-8-20-38(34)56-41)49(27-33)42(52)36(19-11-14-29-12-3-1-4-13-29)48-43(53)55-32-15-5-2-6-16-32/h1,3-4,7-8,11-14,17,20-24,32-33,35-37H,2,5-6,9-10,15-16,18-19,25-28,45H2,(H,46,51)(H,48,53)/b14-11+/t33-,35+,36-,37+/m1/s1
• InChIKey: WHJWVICLWTWCKL-JIJWRYELSA-N
• XLogP: 6.99
• TPSA: 166.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.35
LogP ≤ 5	6.99
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 cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate?

The IUPAC name of cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate (CID 24968954) is cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate.

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

The canonical SMILES for cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)OC1CCCCC1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is WHJWVICLWTWCKL-JIJWRYELSA-N. The full InChI is InChI=1S/C43H50ClN5O7/c44-31-23-21-30(22-24-31)28-54-33-26-37(40(51)46-35(18-9-10-25-45)39(50)41-47-34-17-7-8-20-38(34)56-41)49(27-33)42(52)36(19-11-14-29-12-3-1-4-13-29)48-43(53)55-32-15-5-2-6-16-32/h1,3-4,7-8,11-14,17,20-24,32-33,35-37H,2,5-6,9-10,15-16,18-19,25-28,45H2,(H,46,51)(H,48,53)/b14-11+/t33-,35+,36-,37+/m1/s1.

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

cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate has a molecular weight of 784.35 g/mol, XLogP of 6.99, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[(E,2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-5-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 24968954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).