ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid

C35H44N4O4 — CID 162756958

About ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid

ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid (PubChem CID 162756958) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
• PubChem CID: 162756958
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
• SMILES: CC.CCNC(=O)CCCNc1cc(C)ccn1.Cc1ccc(-c2ccc([C@H](CC(=O)O)NC=O)cc2)c2ccccc12
• InChI: InChI=1S/C21H19NO3.C12H19N3O.C2H6/c1-14-6-11-18(19-5-3-2-4-17(14)19)15-7-9-16(10-8-15)20(22-13-23)12-21(24)25;1-3-13-12(16)5-4-7-14-11-9-10(2)6-8-15-11;1-2/h2-11,13,20H,12H2,1H3,(H,22,23)(H,24,25);6,8-9H,3-5,7H2,1-2H3,(H,13,16)(H,14,15);1-2H3/t20-;;/m0../s1
• InChIKey: FNKKCFSIEXRKDS-FJSYBICCSA-N
• XLogP: 6.82
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

The IUPAC name of ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid (CID 162756958) is ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid.

What is the SMILES notation for ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

The canonical SMILES for ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid is CC.CCNC(=O)CCCNc1cc(C)ccn1.Cc1ccc(-c2ccc([C@H](CC(=O)O)NC=O)cc2)c2ccccc12.

What is the InChIKey of ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

The InChIKey is FNKKCFSIEXRKDS-FJSYBICCSA-N. The full InChI is InChI=1S/C21H19NO3.C12H19N3O.C2H6/c1-14-6-11-18(19-5-3-2-4-17(14)19)15-7-9-16(10-8-15)20(22-13-23)12-21(24)25;1-3-13-12(16)5-4-7-14-11-9-10(2)6-8-15-11;1-2/h2-11,13,20H,12H2,1H3,(H,22,23)(H,24,25);6,8-9H,3-5,7H2,1-2H3,(H,13,16)(H,14,15);1-2H3/t20-;;/m0../s1.

What are the key properties of ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid has a molecular weight of 584.76 g/mol, XLogP of 6.82, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-ethyl-4-[(4-methyl-2-pyridinyl)amino]butanamide;(3S)-3-formamido-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 162756958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).