(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

C38H60N4O4 — CID 154677430

IUPAC(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
SMILESC=C/C=C(/C(C)=O)C(C)C.CCCC1CN(C(=O)C(Cc2ccc(NC(=O)[C@@H](C)C3CCCCC3)cc2)NC(=O)CC)CCN1C
InChIInChI=1S/C29H46N4O3.C9H14O/c1-5-10-25-20-33(18-17-32(25)4)29(36)26(31-27(34)6-2)19-22-13-15-24(16-14-22)30-28(35)21(3)23-11-8-7-9-12-23;1-5-6-9(7(2)3)8(4)10/h13-16,21,23,25-26H,5-12,17-20H2,1-4H3,(H,30,35)(H,31,34);5-7H,1H2,2-4H3/b;9-6+/t21-,25?,26?;/m0./s1
InChIKeyHCFGLOCKQUKWTN-PDNLKFQCSA-N
MW636.92 g/mol
LogP6.57
Rot. Bonds13

About (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

(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 (PubChem CID 154677430) has the molecular formula C38H60N4O4 and a molecular weight of 636.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154677430
Molecular FormulaC38H60N4O4
Molecular Weight636.92 g/mol
Exact Mass636.46
IUPAC Name(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
SMILESC=C/C=C(/C(C)=O)C(C)C.CCCC1CN(C(=O)C(Cc2ccc(NC(=O)[C@@H](C)C3CCCCC3)cc2)NC(=O)CC)CCN1C
InChIInChI=1S/C29H46N4O3.C9H14O/c1-5-10-25-20-33(18-17-32(25)4)29(36)26(31-27(34)6-2)19-22-13-15-24(16-14-22)30-28(35)21(3)23-11-8-7-9-12-23;1-5-6-9(7(2)3)8(4)10/h13-16,21,23,25-26H,5-12,17-20H2,1-4H3,(H,30,35)(H,31,34);5-7H,1H2,2-4H3/b;9-6+/t21-,25?,26?;/m0./s1
InChIKeyHCFGLOCKQUKWTN-PDNLKFQCSA-N
XLogP6.57
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
CID 155024726
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
(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
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
(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-[(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
(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
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
N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618493
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
N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C(/C(C)=O)C(C)C.CCCC1CN(C(=O)C(Cc2ccc(NC(=O)[C@@H](C)C3CCCCC3)cc2)NC(=O)CC)CCN1C.
What is the InChIKey of (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?
The InChIKey is HCFGLOCKQUKWTN-PDNLKFQCSA-N. The full InChI is InChI=1S/C29H46N4O3.C9H14O/c1-5-10-25-20-33(18-17-32(25)4)29(36)26(31-27(34)6-2)19-22-13-15-24(16-14-22)30-28(35)21(3)23-11-8-7-9-12-23;1-5-6-9(7(2)3)8(4)10/h13-16,21,23,25-26H,5-12,17-20H2,1-4H3,(H,30,35)(H,31,34);5-7H,1H2,2-4H3/b;9-6+/t21-,25?,26?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 636.92 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154677430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).