(2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one

C36H55N5O4 — CID 154677379

IUPAC(2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one
SMILESC=C(C)[C@H]1CN(C(=O)C(Cc2ccc(NC(=O)[C@@H](C)C3CCCCC3)cc2)NC(=O)CC)CCN1.CC/N=C/C=C(\C)C(C)=O
InChIInChI=1S/C28H42N4O3.C8H13NO/c1-5-26(33)31-24(28(35)32-16-15-29-25(18-32)19(2)3)17-21-11-13-23(14-12-21)30-27(34)20(4)22-9-7-6-8-10-22;1-4-9-6-5-7(2)8(3)10/h11-14,20,22,24-25,29H,2,5-10,15-18H2,1,3-4H3,(H,30,34)(H,31,33);5-6H,4H2,1-3H3/b;7-5+,9-6+/t20-,24?,25+;/m0./s1
InChIKeyOOUWOQWRFAKYLL-QTIUWRADSA-N
MW621.87 g/mol
LogP5.27
Rot. Bonds12

About (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one

(2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one (PubChem CID 154677379) has the molecular formula C36H55N5O4 and a molecular weight of 621.87 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one
PubChem CID154677379
Molecular FormulaC36H55N5O4
Molecular Weight621.87 g/mol
Exact Mass621.43
IUPAC Name(2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one
SMILESC=C(C)[C@H]1CN(C(=O)C(Cc2ccc(NC(=O)[C@@H](C)C3CCCCC3)cc2)NC(=O)CC)CCN1.CC/N=C/C=C(\C)C(C)=O
InChIInChI=1S/C28H42N4O3.C8H13NO/c1-5-26(33)31-24(28(35)32-16-15-29-25(18-32)19(2)3)17-21-11-13-23(14-12-21)30-27(34)20(4)22-9-7-6-8-10-22;1-4-9-6-5-7(2)8(3)10/h11-14,20,22,24-25,29H,2,5-10,15-18H2,1,3-4H3,(H,30,34)(H,31,33);5-6H,4H2,1-3H3/b;7-5+,9-6+/t20-,24?,25+;/m0./s1
InChIKeyOOUWOQWRFAKYLL-QTIUWRADSA-N
XLogP5.27
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyclohexyl-N-[4-[3-(4-methyl-3-propylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide;(3E)-3-propan-2-ylhexa-3,5-dien-2-one
CID 154677430
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
CID 155024726
(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
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
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
(2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide
CID 161105297
N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024947
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
(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
CID 155024808
(2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
CID 155024822
N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024955
tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate
CID 154618344

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one?
The IUPAC name of (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one (CID 154677379) is (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one.
What is the SMILES notation for (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one?
The canonical SMILES for (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one is C=C(C)[C@H]1CN(C(=O)C(Cc2ccc(NC(=O)[C@@H](C)C3CCCCC3)cc2)NC(=O)CC)CCN1.CC/N=C/C=C(\C)C(C)=O.
What is the InChIKey of (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one?
The InChIKey is OOUWOQWRFAKYLL-QTIUWRADSA-N. The full InChI is InChI=1S/C28H42N4O3.C8H13NO/c1-5-26(33)31-24(28(35)32-16-15-29-25(18-32)19(2)3)17-21-11-13-23(14-12-21)30-27(34)20(4)22-9-7-6-8-10-22;1-4-9-6-5-7(2)8(3)10/h11-14,20,22,24-25,29H,2,5-10,15-18H2,1,3-4H3,(H,30,34)(H,31,33);5-6H,4H2,1-3H3/b;7-5+,9-6+/t20-,24?,25+;/m0./s1.
What are the key properties of (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one?
(2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one has a molecular weight of 621.87 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-N-[4-[3-oxo-2-(propanoylamino)-3-[(3S)-3-prop-1-en-2-ylpiperazin-1-yl]propyl]phenyl]propanamide;(E)-5-ethylimino-3-methylpent-3-en-2-one is sourced from PubChem (CID 154677379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).