3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide

C36H47N7O5 — CID 176644585

IUPAC3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C)n2)C2CCCCC2)cc1)C(=O)N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C36H47N7O5/c1-3-32(45)39-30(36(48)43-18-16-42(17-19-43)23-25-8-7-11-28(44)20-25)21-24-12-14-27(15-13-24)38-35(47)33(26-9-5-4-6-10-26)29-22-31(34(37)46)41(2)40-29/h7-8,11-15,20,22,26,30,33,44H,3-6,9-10,16-19,21,23H2,1-2H3,(H2,37,46)(H,38,47)(H,39,45)/t30-,33+/m1/s1
InChIKeyBXFXUMNEQQTSHR-NDKRRWIDSA-N
MW657.82 g/mol
LogP3.31
Rot. Bonds12

About 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide

3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 176644585) has the molecular formula C36H47N7O5 and a molecular weight of 657.82 g/mol. Its IUPAC name is 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
PubChem CID176644585
Molecular FormulaC36H47N7O5
Molecular Weight657.82 g/mol
Exact Mass657.36
IUPAC Name3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C)n2)C2CCCCC2)cc1)C(=O)N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C36H47N7O5/c1-3-32(45)39-30(36(48)43-18-16-42(17-19-43)23-25-8-7-11-28(44)20-25)21-24-12-14-27(15-13-24)38-35(47)33(26-9-5-4-6-10-26)29-22-31(34(37)46)41(2)40-29/h7-8,11-15,20,22,26,30,33,44H,3-6,9-10,16-19,21,23H2,1-2H3,(H2,37,46)(H,38,47)(H,39,45)/t30-,33+/m1/s1
InChIKeyBXFXUMNEQQTSHR-NDKRRWIDSA-N
XLogP3.31
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.82
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 45160320
[2-(4-Hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155554849
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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide (CID 176644585) is 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C)n2)C2CCCCC2)cc1)C(=O)N1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is BXFXUMNEQQTSHR-NDKRRWIDSA-N. The full InChI is InChI=1S/C36H47N7O5/c1-3-32(45)39-30(36(48)43-18-16-42(17-19-43)23-25-8-7-11-28(44)20-25)21-24-12-14-27(15-13-24)38-35(47)33(26-9-5-4-6-10-26)29-22-31(34(37)46)41(2)40-29/h7-8,11-15,20,22,26,30,33,44H,3-6,9-10,16-19,21,23H2,1-2H3,(H2,37,46)(H,38,47)(H,39,45)/t30-,33+/m1/s1.
What are the key properties of 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 657.82 g/mol, XLogP of 3.31, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclohexyl-2-[4-[(2R)-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 176644585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).