N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide

C27H38N6O4 — CID 23594750

About N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide

N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 23594750) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
• PubChem CID: 23594750
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
• SMILES: C/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1cc(C)[nH]n1
• InChI: InChI=1S/C27H38N6O4/c1-5-9-20(12-13-24(28)34)29-25(35)22(16-19-10-7-6-8-11-19)31-26(36)21(14-17(2)3)30-27(37)23-15-18(4)32-33-23/h5-11,15,17,20-22H,12-14,16H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)(H,32,33)/b9-5+
• InChIKey: PNFCNVYNSXJBRG-WEVVVXLNSA-N
• XLogP: 1.92
• TPSA: 159.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 23594750) is N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide is C/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1cc(C)[nH]n1.

What is the InChIKey of N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?

The InChIKey is PNFCNVYNSXJBRG-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-5-9-20(12-13-24(28)34)29-25(35)22(16-19-10-7-6-8-11-19)31-26(36)21(14-17(2)3)30-27(37)23-15-18(4)32-33-23/h5-11,15,17,20-22H,12-14,16H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)(H,32,33)/b9-5+.

What are the key properties of N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide?

N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 1.92, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[(E)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 23594750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).