N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide

C37H56N6O4 — CID 70061137

About N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide

N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide (PubChem CID 70061137) has the molecular formula C37H56N6O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
• PubChem CID: 70061137
• Molecular Formula: C37H56N6O4
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.44
• IUPAC Name: N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCN1CCN(C)CC1
• InChI: InChI=1S/C37H56N6O4/c1-29(2)26-33(40-37(46)43-20-9-4-5-10-21-43)36(45)39-34(35(44)38-18-11-19-42-24-22-41(3)23-25-42)27-30-14-16-32(17-15-30)47-28-31-12-7-6-8-13-31/h6-8,12-17,29,33-34H,4-5,9-11,18-28H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t33-,34-/m0/s1
• InChIKey: KVOWMNQTALSYQG-HEVIKAOCSA-N
• XLogP: 4.05
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
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 N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide (CID 70061137) is N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCCN1CCN(C)CC1.

What is the InChIKey of N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?

The InChIKey is KVOWMNQTALSYQG-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H56N6O4/c1-29(2)26-33(40-37(46)43-20-9-4-5-10-21-43)36(45)39-34(35(44)38-18-11-19-42-24-22-41(3)23-25-42)27-30-14-16-32(17-15-30)47-28-31-12-7-6-8-13-31/h6-8,12-17,29,33-34H,4-5,9-11,18-28H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t33-,34-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?

N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide has a molecular weight of 648.89 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 70061137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).