benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate

C27H33N7O4 — CID 144993279

About benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate

benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate (PubChem CID 144993279) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate
• PubChem CID: 144993279
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate
• SMILES: Cc1ccc(CNC(=O)/C(N)=C/N(N)CCCCn2ccc(NC(=O)OCc3ccccc3)cc2=O)cn1
• InChI: InChI=1S/C27H33N7O4/c1-20-9-10-22(16-30-20)17-31-26(36)24(28)18-34(29)13-6-5-12-33-14-11-23(15-25(33)35)32-27(37)38-19-21-7-3-2-4-8-21/h2-4,7-11,14-16,18H,5-6,12-13,17,19,28-29H2,1H3,(H,31,36)(H,32,37)/b24-18-
• InChIKey: AUQUEFMONOEFHZ-MOHJPFBDSA-N
• XLogP: 2.37
• TPSA: 157.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate?

The IUPAC name of benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate (CID 144993279) is benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate.

What is the SMILES notation for benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate?

The canonical SMILES for benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate is Cc1ccc(CNC(=O)/C(N)=C/N(N)CCCCn2ccc(NC(=O)OCc3ccccc3)cc2=O)cn1.

What is the InChIKey of benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate?

The InChIKey is AUQUEFMONOEFHZ-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-20-9-10-22(16-30-20)17-31-26(36)24(28)18-34(29)13-6-5-12-33-14-11-23(15-25(33)35)32-27(37)38-19-21-7-3-2-4-8-21/h2-4,7-11,14-16,18H,5-6,12-13,17,19,28-29H2,1H3,(H,31,36)(H,32,37)/b24-18-.

What are the key properties of benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate?

benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate has a molecular weight of 519.61 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 144993279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).