N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide

C37H49N7O4 — CID 154618510

IUPACN-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C37H49N7O4/c1-4-33(45)40-31(37(48)44-23-21-43(22-24-44)26(2)28-11-7-5-8-12-28)25-27-15-17-30(18-16-27)39-36(47)34(29-13-9-6-10-14-29)41-35(46)32-19-20-38-42(32)3/h5,7-8,11-12,15-20,26,29,31,34H,4,6,9-10,13-14,21-25H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)/t26?,31-,34+/m1/s1
InChIKeyARBYLTQPXNUCSK-ANBZJBNFSA-N
MW655.84 g/mol
LogP4.08
Rot. Bonds12

About N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 154618510) has the molecular formula C37H49N7O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID154618510
Molecular FormulaC37H49N7O4
Molecular Weight655.84 g/mol
Exact Mass655.38
IUPAC NameN-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C37H49N7O4/c1-4-33(45)40-31(37(48)44-23-21-43(22-24-44)26(2)28-11-7-5-8-12-28)25-27-15-17-30(18-16-27)39-36(47)34(29-13-9-6-10-14-29)41-35(46)32-19-20-38-42(32)3/h5,7-8,11-12,15-20,26,29,31,34H,4,6,9-10,13-14,21-25H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)/t26?,31-,34+/m1/s1
InChIKeyARBYLTQPXNUCSK-ANBZJBNFSA-N
XLogP4.08
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.84
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide (CID 154618510) is N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ARBYLTQPXNUCSK-ANBZJBNFSA-N. The full InChI is InChI=1S/C37H49N7O4/c1-4-33(45)40-31(37(48)44-23-21-43(22-24-44)26(2)28-11-7-5-8-12-28)25-27-15-17-30(18-16-27)39-36(47)34(29-13-9-6-10-14-29)41-35(46)32-19-20-38-42(32)3/h5,7-8,11-12,15-20,26,29,31,34H,4,6,9-10,13-14,21-25H2,1-3H3,(H,39,47)(H,40,45)(H,41,46)/t26?,31-,34+/m1/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154618510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).