[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C28H29ClN2O4 — CID 16564499

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c2ccccc2)c1
InChIInChI=1S/C28H29ClN2O4/c1-17(2)24(31-26(32)22-12-8-9-13-23(22)29)28(34)35-25(20-10-6-5-7-11-20)27(33)30-21-15-18(3)14-19(4)16-21/h5-17,24-25H,1-4H3,(H,30,33)(H,31,32)/t24-,25?/m0/s1
InChIKeyMKBQMRAGNKANOZ-SKCDSABHSA-N
MW493.00 g/mol
LogP5.63
Rot. Bonds8

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 16564499) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID16564499
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c2ccccc2)c1
InChIInChI=1S/C28H29ClN2O4/c1-17(2)24(31-26(32)22-12-8-9-13-23(22)29)28(34)35-25(20-10-6-5-7-11-20)27(33)30-21-15-18(3)14-19(4)16-21/h5-17,24-25H,1-4H3,(H,30,33)(H,31,32)/t24-,25?/m0/s1
InChIKeyMKBQMRAGNKANOZ-SKCDSABHSA-N
XLogP5.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate 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

(2-oxo-1,2-diphenylethyl) 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3985169
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 4210643
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7532100
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573360
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenoxy)acetate
CID 2496297
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 3681654
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
(2-amino-2-oxo-1-phenylethyl) (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16591675

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 16564499) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is Cc1cc(C)cc(NC(=O)C(OC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is MKBQMRAGNKANOZ-SKCDSABHSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-17(2)24(31-26(32)22-12-8-9-13-23(22)29)28(34)35-25(20-10-6-5-7-11-20)27(33)30-21-15-18(3)14-19(4)16-21/h5-17,24-25H,1-4H3,(H,30,33)(H,31,32)/t24-,25?/m0/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 493.00 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).