benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H38N4O5 — CID 142189018

About benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 142189018) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 142189018
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=C1C=C(C)c2ccc(NC(=O)C(CCCCN)NC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)cc2O1
• InChI: InChI=1S/C34H38N4O5/c1-23-19-24(2)43-31-21-27(16-17-28(23)31)36-32(39)29(15-9-10-18-35)37-33(40)30(20-25-11-5-3-6-12-25)38-34(41)42-22-26-13-7-4-8-14-26/h3-8,11-14,16-17,19,21,29-30H,2,9-10,15,18,20,22,35H2,1H3,(H,36,39)(H,37,40)(H,38,41)
• InChIKey: LHGSPFQKLUXBTH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 142189018) is benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=C1C=C(C)c2ccc(NC(=O)C(CCCCN)NC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)cc2O1.

What is the InChIKey of benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is LHGSPFQKLUXBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-23-19-24(2)43-31-21-27(16-17-28(23)31)36-32(39)29(15-9-10-18-35)37-33(40)30(20-25-11-5-3-6-12-25)38-34(41)42-22-26-13-7-4-8-14-26/h3-8,11-14,16-17,19,21,29-30H,2,9-10,15,18,20,22,35H2,1H3,(H,36,39)(H,37,40)(H,38,41).

What are the key properties of benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 582.70 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[6-amino-1-[(4-methyl-2-methylidenechromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 142189018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).