2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

C32H40N4O4 — CID 101156220

IUPAC2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=C)C
InChIInChI=1S/C32H40N4O4/c1-21(2)29(37)35-27(19-23-13-7-5-8-14-23)31(39)33-25-17-11-12-18-26(25)34-32(40)28(36-30(38)22(3)4)20-24-15-9-6-10-16-24/h5-10,13-16,25-28H,1,3,11-12,17-20H2,2,4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27-,28-/m0/s1
InChIKeyXCQNZSJBGBBDKU-LJWNLINESA-N
MW544.70 g/mol
LogP3.14
Rot. Bonds12

About 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 101156220) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
PubChem CID101156220
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=C)C
InChIInChI=1S/C32H40N4O4/c1-21(2)29(37)35-27(19-23-13-7-5-8-14-23)31(39)33-25-17-11-12-18-26(25)34-32(40)28(36-30(38)22(3)4)20-24-15-9-6-10-16-24/h5-10,13-16,25-28H,1,3,11-12,17-20H2,2,4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27-,28-/m0/s1
InChIKeyXCQNZSJBGBBDKU-LJWNLINESA-N
XLogP3.14
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(2S)-1-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
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2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
CID 59600017
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
(2R)-2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-phenylpropanamide
CID 107221661
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
CID 943588
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R,2R)-2-methylcyclohexyl]-3-phenylpropanamide
CID 92698390
2-[(4-bromophenyl)sulfonylamino]-N-(2-methylcyclohexyl)-3-phenylpropanamide
CID 25044437
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 124772972

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (CID 101156220) is 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is XCQNZSJBGBBDKU-LJWNLINESA-N. The full InChI is InChI=1S/C32H40N4O4/c1-21(2)29(37)35-27(19-23-13-7-5-8-14-23)31(39)33-25-17-11-12-18-26(25)34-32(40)28(36-30(38)22(3)4)20-24-15-9-6-10-16-24/h5-10,13-16,25-28H,1,3,11-12,17-20H2,2,4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27-,28-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?
2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 544.70 g/mol, XLogP of 3.14, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)-3-phenylpropanoyl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 101156220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).