(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide

C29H40N4O4 — CID 10649323

IUPAC(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C29H40N4O4/c1-29(2,30)18-12-17-26(34)32(4)25(21-37-20-23-15-10-7-11-16-23)28(36)33(5)24(27(35)31-3)19-22-13-8-6-9-14-22/h6-17,24-25H,18-21,30H2,1-5H3,(H,31,35)/b17-12+/t24-,25-/m1/s1
InChIKeyXWYYKUODLCJVGU-CHPXNICDSA-N
MW508.66 g/mol
LogP2.53
Rot. Bonds13

About (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide (PubChem CID 10649323) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide
PubChem CID10649323
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C29H40N4O4/c1-29(2,30)18-12-17-26(34)32(4)25(21-37-20-23-15-10-7-11-16-23)28(36)33(5)24(27(35)31-3)19-22-13-8-6-9-14-22/h6-17,24-25H,18-21,30H2,1-5H3,(H,31,35)/b17-12+/t24-,25-/m1/s1
InChIKeyXWYYKUODLCJVGU-CHPXNICDSA-N
XLogP2.53
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Peptidyl ene diones, COOEt
CID 10983274
Hexadecanoic acid (S)-2-benzyloxycarbonyl-2-(2-tetradecanoylamino-acetylamino)-ethyl ester
CID 10101246
(S)-3-Hydroxy-2-(2-tetradecanoylamino-acetylamino)-propionic acid benzyl ester
CID 10457079
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]pentan-2-yl]carbamate
CID 137639741
CID 137651934
CID 137651934
benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 155526723
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide?
The IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide (CID 10649323) is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide?
The InChIKey is XWYYKUODLCJVGU-CHPXNICDSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-29(2,30)18-12-17-26(34)32(4)25(21-37-20-23-15-10-7-11-16-23)28(36)33(5)24(27(35)31-3)19-22-13-8-6-9-14-22/h6-17,24-25H,18-21,30H2,1-5H3,(H,31,35)/b17-12+/t24-,25-/m1/s1.
What are the key properties of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide?
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide has a molecular weight of 508.66 g/mol, XLogP of 2.53, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]hex-2-enamide is sourced from PubChem (CID 10649323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).