(2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide

C29H43N7O3 — CID 162691418

About (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide

(2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide (PubChem CID 162691418) has the molecular formula C29H43N7O3 and a molecular weight of 537.71 g/mol. Its IUPAC name is (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide
• PubChem CID: 162691418
• Molecular Formula: C29H43N7O3
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.34
• IUPAC Name: (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide
• SMILES: CCn1nccc1NC(=O)[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](N)C(=O)N2CCN(C)CC2)cc1)C1CCCCC1
• InChI: InChI=1S/C29H43N7O3/c1-4-36-24(14-15-31-36)33-28(38)25(22-8-6-5-7-9-22)27(37)32-23-12-10-21(11-13-23)20(2)26(30)29(39)35-18-16-34(3)17-19-35/h10-15,20,22,25-26H,4-9,16-19,30H2,1-3H3,(H,32,37)(H,33,38)/t20-,25-,26+/m0/s1
• InChIKey: OZGPGZPSRLVABN-YMSRPXOMSA-N
• XLogP: 2.88
• TPSA: 125.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide?

The IUPAC name of (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide (CID 162691418) is (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide.

What is the SMILES notation for (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide?

The canonical SMILES for (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide is CCn1nccc1NC(=O)[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](N)C(=O)N2CCN(C)CC2)cc1)C1CCCCC1.

What is the InChIKey of (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide?

The InChIKey is OZGPGZPSRLVABN-YMSRPXOMSA-N. The full InChI is InChI=1S/C29H43N7O3/c1-4-36-24(14-15-31-36)33-28(38)25(22-8-6-5-7-9-22)27(37)32-23-12-10-21(11-13-23)20(2)26(30)29(39)35-18-16-34(3)17-19-35/h10-15,20,22,25-26H,4-9,16-19,30H2,1-3H3,(H,32,37)(H,33,38)/t20-,25-,26+/m0/s1.

What are the key properties of (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide?

(2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide has a molecular weight of 537.71 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(2S,3R)-3-amino-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]phenyl]-2-cyclohexyl-N'-(2-ethylpyrazol-3-yl)propanediamide is sourced from PubChem (CID 162691418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).