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

C31H45N7O4 — CID 154618162

IUPACN-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C31H45N7O4/c1-4-27(39)34-25(31(42)38-19-17-36(2)18-20-38)21-22-11-13-24(14-12-22)33-30(41)28(23-9-7-5-6-8-10-23)35-29(40)26-15-16-32-37(26)3/h11-16,23,25,28H,4-10,17-21H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)/t25-,28+/m1/s1
InChIKeyIIGKTWLHJSIYEK-NAKRPHOHSA-N
MW579.75 g/mol
LogP2.34
Rot. Bonds10

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

N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 154618162) has the molecular formula C31H45N7O4 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID154618162
Molecular FormulaC31H45N7O4
Molecular Weight579.75 g/mol
Exact Mass579.35
IUPAC NameN-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C31H45N7O4/c1-4-27(39)34-25(31(42)38-19-17-36(2)18-20-38)21-22-11-13-24(14-12-22)33-30(41)28(23-9-7-5-6-8-10-23)35-29(40)26-15-16-32-37(26)3/h11-16,23,25,28H,4-10,17-21H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)/t25-,28+/m1/s1
InChIKeyIIGKTWLHJSIYEK-NAKRPHOHSA-N
XLogP2.34
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 154618162) is N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is IIGKTWLHJSIYEK-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H45N7O4/c1-4-27(39)34-25(31(42)38-19-17-36(2)18-20-38)21-22-11-13-24(14-12-22)33-30(41)28(23-9-7-5-6-8-10-23)35-29(40)26-15-16-32-37(26)3/h11-16,23,25,28H,4-10,17-21H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)/t25-,28+/m1/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 2.34, 10 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-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154618162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).