N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C36H46ClN7O4 — CID 155024947

About N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155024947) has the molecular formula C36H46ClN7O4 and a molecular weight of 676.26 g/mol. Its IUPAC name is N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155024947
• Molecular Formula: C36H46ClN7O4
• Molecular Weight: 676.26 g/mol
• Exact Mass: 675.33
• IUPAC Name: N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2Cl)CC1
• InChI: InChI=1S/C36H46ClN7O4/c1-3-32(45)40-30(36(48)44-21-19-43(20-22-44)24-27-11-7-8-12-29(27)37)23-25-13-15-28(16-14-25)39-35(47)33(26-9-5-4-6-10-26)41-34(46)31-17-18-38-42(31)2/h7-8,11-18,26,30,33H,3-6,9-10,19-24H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)/t30?,33-/m0/s1
• InChIKey: GCOCHAMTIJTMEI-OQGPVULJSA-N
• XLogP: 4.17
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.26
LogP ≤ 5	4.17
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-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155024947) is N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2Cl)CC1.

What is the InChIKey of N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is GCOCHAMTIJTMEI-OQGPVULJSA-N. The full InChI is InChI=1S/C36H46ClN7O4/c1-3-32(45)40-30(36(48)44-21-19-43(20-22-44)24-27-11-7-8-12-29(27)37)23-25-13-15-28(16-14-25)39-35(47)33(26-9-5-4-6-10-26)41-34(46)31-17-18-38-42(31)2/h7-8,11-18,26,30,33H,3-6,9-10,19-24H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)/t30?,33-/m0/s1.

What are the key properties of N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 676.26 g/mol, XLogP of 4.17, 12 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-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155024947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).