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

C38H51N7O5 — CID 155035783

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

N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155035783) has the molecular formula C38H51N7O5 and a molecular weight of 685.87 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155035783
• Molecular Formula: C38H51N7O5
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.40
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@H](CCc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccc(OC)cc2)CC1
• InChI: InChI=1S/C38H51N7O5/c1-4-34(46)41-32(38(49)45-24-22-44(23-25-45)26-28-12-17-31(50-3)18-13-28)19-14-27-10-15-30(16-11-27)40-37(48)35(29-8-6-5-7-9-29)42-36(47)33-20-21-39-43(33)2/h10-13,15-18,20-21,29,32,35H,4-9,14,19,22-26H2,1-3H3,(H,40,48)(H,41,46)(H,42,47)/t32-,35+/m1/s1
• InChIKey: NOWUIUQYOKPXNG-LDNVYYCDSA-N
• XLogP: 3.92
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155035783) is N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](CCc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccc(OC)cc2)CC1.

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

The InChIKey is NOWUIUQYOKPXNG-LDNVYYCDSA-N. The full InChI is InChI=1S/C38H51N7O5/c1-4-34(46)41-32(38(49)45-24-22-44(23-25-45)26-28-12-17-31(50-3)18-13-28)19-14-27-10-15-30(16-11-27)40-37(48)35(29-8-6-5-7-9-29)42-36(47)33-20-21-39-43(33)2/h10-13,15-18,20-21,29,32,35H,4-9,14,19,22-26H2,1-3H3,(H,40,48)(H,41,46)(H,42,47)/t32-,35+/m1/s1.

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

N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 685.87 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155035783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).