3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide

C33H49N7O4 — CID 176644567

About 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide

3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 176644567) has the molecular formula C33H49N7O4 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide
• PubChem CID: 176644567
• Molecular Formula: C33H49N7O4
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.38
• IUPAC Name: 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C(C)C)n2)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C33H49N7O4/c1-5-29(41)36-27(33(44)39-18-16-38(4)17-19-39)20-23-12-14-25(15-13-23)35-32(43)30(24-10-8-6-7-9-11-24)26-21-28(31(34)42)40(37-26)22(2)3/h12-15,21-22,24,27,30H,5-11,16-20H2,1-4H3,(H2,34,42)(H,35,43)(H,36,41)/t27-,30+/m1/s1
• InChIKey: PXFQESAQTPVHKO-OFSOJUDTSA-N
• XLogP: 3.47
• TPSA: 142.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?

The IUPAC name of 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 176644567) is 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?

The canonical SMILES for 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C(C)C)n2)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1.

What is the InChIKey of 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?

The InChIKey is PXFQESAQTPVHKO-OFSOJUDTSA-N. The full InChI is InChI=1S/C33H49N7O4/c1-5-29(41)36-27(33(44)39-18-16-38(4)17-19-39)20-23-12-14-25(15-13-23)35-32(43)30(24-10-8-6-7-9-11-24)26-21-28(31(34)42)40(37-26)22(2)3/h12-15,21-22,24,27,30H,5-11,16-20H2,1-4H3,(H2,34,42)(H,35,43)(H,36,41)/t27-,30+/m1/s1.

What are the key properties of 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?

3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 607.80 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 176644567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).