(2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride

C36H48ClN7O4 — CID 162691376

IUPAC(2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN[C@@H](Cc2ccccc2)C1.Cl
InChIInChI=1S/C36H47N7O4.ClH/c1-3-32(44)40-30(36(47)43-21-20-37-29(24-43)22-25-10-6-4-7-11-25)23-26-14-16-28(17-15-26)39-34(45)33(27-12-8-5-9-13-27)35(46)41-31-18-19-38-42(31)2;/h4,6-7,10-11,14-19,27,29-30,33,37H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,45)(H,40,44)(H,41,46);1H/t29-,30+,33-;/m0./s1
InChIKeyWXZCGWNVWXMVHQ-SNPIQMSFSA-N
MW678.28 g/mol
LogP4.10
Rot. Bonds12

About (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride

(2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride (PubChem CID 162691376) has the molecular formula C36H48ClN7O4 and a molecular weight of 678.28 g/mol. Its IUPAC name is (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride
PubChem CID162691376
Molecular FormulaC36H48ClN7O4
Molecular Weight678.28 g/mol
Exact Mass677.35
IUPAC Name(2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN[C@@H](Cc2ccccc2)C1.Cl
InChIInChI=1S/C36H47N7O4.ClH/c1-3-32(44)40-30(36(47)43-21-20-37-29(24-43)22-25-10-6-4-7-11-25)23-26-14-16-28(17-15-26)39-34(45)33(27-12-8-5-9-13-27)35(46)41-31-18-19-38-42(31)2;/h4,6-7,10-11,14-19,27,29-30,33,37H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,45)(H,40,44)(H,41,46);1H/t29-,30+,33-;/m0./s1
InChIKeyWXZCGWNVWXMVHQ-SNPIQMSFSA-N
XLogP4.10
TPSA137.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.28
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride?
The IUPAC name of (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride (CID 162691376) is (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride?
The canonical SMILES for (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN[C@@H](Cc2ccccc2)C1.Cl.
What is the InChIKey of (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride?
The InChIKey is WXZCGWNVWXMVHQ-SNPIQMSFSA-N. The full InChI is InChI=1S/C36H47N7O4.ClH/c1-3-32(44)40-30(36(47)43-21-20-37-29(24-43)22-25-10-6-4-7-11-25)23-26-14-16-28(17-15-26)39-34(45)33(27-12-8-5-9-13-27)35(46)41-31-18-19-38-42(31)2;/h4,6-7,10-11,14-19,27,29-30,33,37H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,45)(H,40,44)(H,41,46);1H/t29-,30+,33-;/m0./s1.
What are the key properties of (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride?
(2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride has a molecular weight of 678.28 g/mol, XLogP of 4.10, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2R)-3-[(3S)-3-benzylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-2-cyclohexyl-N'-(2-methylpyrazol-3-yl)propanediamide;hydrochloride is sourced from PubChem (CID 162691376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).