N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C35H53N7O4 — CID 154618324

About N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 154618324) has the molecular formula C35H53N7O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 154618324
• Molecular Formula: C35H53N7O4
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.42
• IUPAC Name: N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1
• InChI: InChI=1S/C35H53N7O4/c1-6-30(43)38-31(35(46)41-21-19-40(5)20-22-41)25(4)27-15-13-26(14-16-27)23-36-34(45)32(28-11-9-7-8-10-12-28)39-33(44)29-17-18-37-42(29)24(2)3/h13-18,24-25,28,31-32H,6-12,19-23H2,1-5H3,(H,36,45)(H,38,43)(H,39,44)/t25-,31+,32-/m0/s1
• InChIKey: UCYOJMCYLDPJSE-FXZLDBAYSA-N
• XLogP: 3.62
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 154618324) is N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1.

What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is UCYOJMCYLDPJSE-FXZLDBAYSA-N. The full InChI is InChI=1S/C35H53N7O4/c1-6-30(43)38-31(35(46)41-21-19-40(5)20-22-41)25(4)27-15-13-26(14-16-27)23-36-34(45)32(28-11-9-7-8-10-12-28)39-33(44)29-17-18-37-42(29)24(2)3/h13-18,24-25,28,31-32H,6-12,19-23H2,1-5H3,(H,36,45)(H,38,43)(H,39,44)/t25-,31+,32-/m0/s1.

What are the key properties of N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 635.85 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 154618324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).