N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C36H47N7O4 — CID 155025028

About N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155025028) has the molecular formula C36H47N7O4 and a molecular weight of 641.82 g/mol. Its IUPAC name is N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155025028
• Molecular Formula: C36H47N7O4
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.37
• IUPAC Name: N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)NC(Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C36H47N7O4/c1-3-32(44)39-30(36(47)43-21-19-42(20-22-43)25-28-9-5-4-6-10-28)23-26-13-15-27(16-14-26)24-37-35(46)33(29-11-7-8-12-29)40-34(45)31-17-18-38-41(31)2/h4-6,9-10,13-18,29-30,33H,3,7-8,11-12,19-25H2,1-2H3,(H,37,46)(H,39,44)(H,40,45)/t30?,33-/m0/s1
• InChIKey: LBFJVLNERPLYSV-OQGPVULJSA-N
• XLogP: 2.81
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155025028) is N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)NC(Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is LBFJVLNERPLYSV-OQGPVULJSA-N. The full InChI is InChI=1S/C36H47N7O4/c1-3-32(44)39-30(36(47)43-21-19-42(20-22-43)25-28-9-5-4-6-10-28)23-26-13-15-27(16-14-26)24-37-35(46)33(29-11-7-8-12-29)40-34(45)31-17-18-38-41(31)2/h4-6,9-10,13-18,29-30,33H,3,7-8,11-12,19-25H2,1-2H3,(H,37,46)(H,39,44)(H,40,45)/t30?,33-/m0/s1.

What are the key properties of N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 641.82 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155025028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).