benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H40N4O5 — CID 14488967

About benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14488967) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 14488967
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CCCCN
• InChI: InChI=1S/C29H40N4O5/c1-21(2)17-25(27(35)31-24(19-34)15-9-10-16-30)32-28(36)26(18-22-11-5-3-6-12-22)33-29(37)38-20-23-13-7-4-8-14-23/h3-8,11-14,19,21,24-26H,9-10,15-18,20,30H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)
• InChIKey: NBWOGVRHTNQEQI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14488967) is benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CCCCN.

What is the InChIKey of benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is NBWOGVRHTNQEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-21(2)17-25(27(35)31-24(19-34)15-9-10-16-30)32-28(36)26(18-22-11-5-3-6-12-22)33-29(37)38-20-23-13-7-4-8-14-23/h3-8,11-14,19,21,24-26H,9-10,15-18,20,30H2,1-2H3,(H,31,35)(H,32,36)(H,33,37).

What are the key properties of benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 2.87, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14488967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).