benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate

C41H55N7O8 — CID 143584801

About benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate

benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate (PubChem CID 143584801) has the molecular formula C41H55N7O8 and a molecular weight of 773.93 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate
• PubChem CID: 143584801
• Molecular Formula: C41H55N7O8
• Molecular Weight: 773.93 g/mol
• Exact Mass: 773.41
• IUPAC Name: benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate
• SMILES: NCCCC[C@H](NC(=O)C1CC(OC(O)N2CCCCC2)CN1C(=O)[C@@H](CC=C1CCNCC1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C41H55N7O8/c42-20-8-7-14-32(36(49)38-45-31-13-5-6-15-35(31)56-38)44-37(50)34-25-30(55-41(53)47-23-9-2-10-24-47)26-48(34)39(51)33(17-16-28-18-21-43-22-19-28)46-40(52)54-27-29-11-3-1-4-12-29/h1,3-6,11-13,15-16,30,32-34,41,43,53H,2,7-10,14,17-27,42H2,(H,44,50)(H,46,52)/t30?,32-,33+,34?,41?/m0/s1
• InChIKey: DMVLNZZBRWHCHR-MUWUNQOLSA-N
• XLogP: 3.37
• TPSA: 201.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.93
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate (CID 143584801) is benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate is NCCCC[C@H](NC(=O)C1CC(OC(O)N2CCCCC2)CN1C(=O)[C@@H](CC=C1CCNCC1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

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

The InChIKey is DMVLNZZBRWHCHR-MUWUNQOLSA-N. The full InChI is InChI=1S/C41H55N7O8/c42-20-8-7-14-32(36(49)38-45-31-13-5-6-15-35(31)56-38)44-37(50)34-25-30(55-41(53)47-23-9-2-10-24-47)26-48(34)39(51)33(17-16-28-18-21-43-22-19-28)46-40(52)54-27-29-11-3-1-4-12-29/h1,3-6,11-13,15-16,30,32-34,41,43,53H,2,7-10,14,17-27,42H2,(H,44,50)(H,46,52)/t30?,32-,33+,34?,41?/m0/s1.

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

benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate has a molecular weight of 773.93 g/mol, XLogP of 3.37, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[hydroxy(piperidin-1-yl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylidenebutan-2-yl]carbamate is sourced from PubChem (CID 143584801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).