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

C37H46N8O4 — CID 154618493

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

N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 154618493) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)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-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 154618493
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2C#N)CC1
• InChI: InChI=1S/C37H46N8O4/c1-3-33(46)41-31(37(49)45-21-19-44(20-22-45)25-29-12-8-7-11-28(29)24-38)23-26-13-15-30(16-14-26)40-36(48)34(27-9-5-4-6-10-27)42-35(47)32-17-18-39-43(32)2/h7-8,11-18,27,31,34H,3-6,9-10,19-23,25H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/t31-,34+/m1/s1
• InChIKey: VJFXNCSISUPNSV-FJQKOURKSA-N
• XLogP: 3.39
• TPSA: 152.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)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-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 154618493) is N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)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-[(2R)-3-[4-[(2-cyanophenyl)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-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2C#N)CC1.

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

The InChIKey is VJFXNCSISUPNSV-FJQKOURKSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-3-33(46)41-31(37(49)45-21-19-44(20-22-45)25-29-12-8-7-11-28(29)24-38)23-26-13-15-30(16-14-26)40-36(48)34(27-9-5-4-6-10-27)42-35(47)32-17-18-39-43(32)2/h7-8,11-18,27,31,34H,3-6,9-10,19-23,25H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/t31-,34+/m1/s1.

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

N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 666.83 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154618493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).