3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide

C23H31N3O3 — CID 129147420

IUPAC3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide
SMILESCCNC(CC1C=CC=CC1)C(=O)NCC(=O)NC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C23H31N3O3/c1-3-24-21(15-19-12-8-5-9-13-19)23(29)25-16-22(28)26-20(17(2)27)14-18-10-6-4-7-11-18/h4-12,19-21,24H,3,13-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyJWKUOYKNEUBMHV-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.92
Rot. Bonds11

About 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide

3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide (PubChem CID 129147420) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide
PubChem CID129147420
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide
SMILESCCNC(CC1C=CC=CC1)C(=O)NCC(=O)NC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C23H31N3O3/c1-3-24-21(15-19-12-8-5-9-13-19)23(29)25-16-22(28)26-20(17(2)27)14-18-10-6-4-7-11-18/h4-12,19-21,24H,3,13-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyJWKUOYKNEUBMHV-UHFFFAOYSA-N
XLogP1.92
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11265903
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N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
N-[2-oxo-2-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]ethyl]-4-phenylbenzamide;propane
CID 144699304
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
(3S)-4-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(ethylamino)-4-oxobutanoic acid
CID 175620571
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496912

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide (CID 129147420) is 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide is CCNC(CC1C=CC=CC1)C(=O)NCC(=O)NC(Cc1ccccc1)C(C)=O.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide?
The InChIKey is JWKUOYKNEUBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-24-21(15-19-12-8-5-9-13-19)23(29)25-16-22(28)26-20(17(2)27)14-18-10-6-4-7-11-18/h4-12,19-21,24H,3,13-16H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide?
3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide has a molecular weight of 397.52 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-2-(ethylamino)-N-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]propanamide is sourced from PubChem (CID 129147420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).