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

C36H41N5O7 — CID 44563629

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

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563629) has the molecular formula C36H41N5O7 and a molecular weight of 655.75 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 44563629
• Molecular Formula: C36H41N5O7
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.30
• IUPAC Name: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C36H41N5O7/c37-20-10-9-16-28(32(43)34-39-27-15-7-8-17-31(27)48-34)38-33(44)30-21-26(42)22-41(30)35(45)29(19-18-24-11-3-1-4-12-24)40-36(46)47-23-25-13-5-2-6-14-25/h1-8,11-15,17,26,28-30,42H,9-10,16,18-23,37H2,(H,38,44)(H,40,46)/t26-,28+,29-,30+/m1/s1
• InChIKey: JDNBZTFXBFNSJV-SFGWMHHMSA-N
• XLogP: 3.51
• TPSA: 177.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
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-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563629) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-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-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is JDNBZTFXBFNSJV-SFGWMHHMSA-N. The full InChI is InChI=1S/C36H41N5O7/c37-20-10-9-16-28(32(43)34-39-27-15-7-8-17-31(27)48-34)38-33(44)30-21-26(42)22-41(30)35(45)29(19-18-24-11-3-1-4-12-24)40-36(46)47-23-25-13-5-2-6-14-25/h1-8,11-15,17,26,28-30,42H,9-10,16,18-23,37H2,(H,38,44)(H,40,46)/t26-,28+,29-,30+/m1/s1.

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

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 655.75 g/mol, XLogP of 3.51, 15 rotatable bonds, 4 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-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).