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

C41H55N5O7 — CID 53492983

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

cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 53492983) has the molecular formula C41H55N5O7 and a molecular weight of 729.92 g/mol. Its IUPAC name is cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 53492983
• Molecular Formula: C41H55N5O7
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.41
• IUPAC Name: cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OC1CCCC1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C41H55N5O7/c42-24-12-11-20-33(37(47)39-44-32-19-9-10-21-36(32)53-39)43-38(48)35-25-31(51-27-29-15-5-2-6-16-29)26-46(35)40(49)34(23-22-28-13-3-1-4-14-28)45-41(50)52-30-17-7-8-18-30/h1,3-4,9-10,13-14,19,21,29-31,33-35H,2,5-8,11-12,15-18,20,22-27,42H2,(H,43,48)(H,45,50)/t31-,33+,34-,35+/m1/s1
• InChIKey: HOOMUQSQUHAZHU-QFGDGPJGSA-N
• XLogP: 5.86
• TPSA: 166.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	5.86
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 cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 53492983) is cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OC1CCCC1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is HOOMUQSQUHAZHU-QFGDGPJGSA-N. The full InChI is InChI=1S/C41H55N5O7/c42-24-12-11-20-33(37(47)39-44-32-19-9-10-21-36(32)53-39)43-38(48)35-25-31(51-27-29-15-5-2-6-16-29)26-46(35)40(49)34(23-22-28-13-3-1-4-14-28)45-41(50)52-30-17-7-8-18-30/h1,3-4,9-10,13-14,19,21,29-31,33-35H,2,5-8,11-12,15-18,20,22-27,42H2,(H,43,48)(H,45,50)/t31-,33+,34-,35+/m1/s1.

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

cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 729.92 g/mol, XLogP of 5.86, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(cyclohexylmethoxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 53492983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).