(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide

C35H52N6O4 — CID 161292025

About (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide

(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide (PubChem CID 161292025) has the molecular formula C35H52N6O4 and a molecular weight of 620.84 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
• PubChem CID: 161292025
• Molecular Formula: C35H52N6O4
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.41
• IUPAC Name: (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)cc1
• InChI: InChI=1S/C35H52N6O4/c1-5-28(33(38-32(43)6-2)35(45)40-22-20-39(4)21-23-40)26-14-16-27(17-15-26)37-34(44)29(25-12-10-8-9-11-13-25)24-31(42)30-18-19-36-41(30)7-3/h14-19,25,28-29,33H,5-13,20-24H2,1-4H3,(H,37,44)(H,38,43)/t28-,29-,33+/m0/s1
• InChIKey: PJIZFEIRYJZUQB-XNMCCTNNSA-N
• XLogP: 4.86
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?

The IUPAC name of (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide (CID 161292025) is (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide.

What is the SMILES notation for (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?

The canonical SMILES for (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCCC2)cc1.

What is the InChIKey of (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?

The InChIKey is PJIZFEIRYJZUQB-XNMCCTNNSA-N. The full InChI is InChI=1S/C35H52N6O4/c1-5-28(33(38-32(43)6-2)35(45)40-22-20-39(4)21-23-40)26-14-16-27(17-15-26)37-34(44)29(25-12-10-8-9-11-13-25)24-31(42)30-18-19-36-41(30)7-3/h14-19,25,28-29,33H,5-13,20-24H2,1-4H3,(H,37,44)(H,38,43)/t28-,29-,33+/m0/s1.

What are the key properties of (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide?

(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide has a molecular weight of 620.84 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide is sourced from PubChem (CID 161292025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).