3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid

C28H25Cl2N3O5 — CID 90759404

IUPAC3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESCc1ccc(C2=C[C@@](C)(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)ON2)cc1
InChIInChI=1S/C28H25Cl2N3O5/c1-16-6-10-18(11-7-16)23-15-28(2,38-33-23)27(37)32-22(26(35)36)14-17-8-12-19(13-9-17)31-25(34)24-20(29)4-3-5-21(24)30/h3-13,15,22,33H,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)/t22?,28-/m0/s1
InChIKeyIBAIJZMAFBEANE-WNWQKLGWSA-N
MW554.43 g/mol
LogP5.00
Rot. Bonds8

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid (PubChem CID 90759404) has the molecular formula C28H25Cl2N3O5 and a molecular weight of 554.43 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
PubChem CID90759404
Molecular FormulaC28H25Cl2N3O5
Molecular Weight554.43 g/mol
Exact Mass553.12
IUPAC Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESCc1ccc(C2=C[C@@](C)(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)ON2)cc1
InChIInChI=1S/C28H25Cl2N3O5/c1-16-6-10-18(11-7-16)23-15-28(2,38-33-23)27(37)32-22(26(35)36)14-17-8-12-19(13-9-17)31-25(34)24-20(29)4-3-5-21(24)30/h3-13,15,22,33H,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)/t22?,28-/m0/s1
InChIKeyIBAIJZMAFBEANE-WNWQKLGWSA-N
XLogP5.00
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.43
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 91519325
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
2,6-dichloro-N-(4-methylphenyl)benzamide
CID 5152296
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91526183
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid (CID 90759404) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid is Cc1ccc(C2=C[C@@](C)(C(=O)NC(Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)ON2)cc1.
What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The InChIKey is IBAIJZMAFBEANE-WNWQKLGWSA-N. The full InChI is InChI=1S/C28H25Cl2N3O5/c1-16-6-10-18(11-7-16)23-15-28(2,38-33-23)27(37)32-22(26(35)36)14-17-8-12-19(13-9-17)31-25(34)24-20(29)4-3-5-21(24)30/h3-13,15,22,33H,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)/t22?,28-/m0/s1.
What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid?
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid has a molecular weight of 554.43 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-(4-methylphenyl)-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90759404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).