(2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide

C32H46N6O4 — CID 161105297

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

(2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide (PubChem CID 161105297) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide
• PubChem CID: 161105297
• Molecular Formula: C32H46N6O4
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.36
• IUPAC Name: (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C32H46N6O4/c1-4-30(40)35-27(32(42)38-19-17-36(2)18-20-38)21-23-11-13-25(14-12-23)34-31(41)26(24-9-7-5-6-8-10-24)22-29(39)28-15-16-33-37(28)3/h11-16,24,26-27H,4-10,17-22H2,1-3H3,(H,34,41)(H,35,40)/t26-,27+/m0/s1
• InChIKey: UIYXYOSIFZTPBD-RRPNLBNLSA-N
• XLogP: 3.43
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide (CID 161105297) is (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide.

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

The canonical SMILES for (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1.

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

The InChIKey is UIYXYOSIFZTPBD-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-4-30(40)35-27(32(42)38-19-17-36(2)18-20-38)21-23-11-13-25(14-12-23)34-31(41)26(24-9-7-5-6-8-10-24)22-29(39)28-15-16-33-37(28)3/h11-16,24,26-27H,4-10,17-22H2,1-3H3,(H,34,41)(H,35,40)/t26-,27+/m0/s1.

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

(2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide has a molecular weight of 578.76 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide is sourced from PubChem (CID 161105297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).