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

C30H24Cl2N4O5 — CID 91519325

IUPAC3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C=C(c2cccc3ncccc23)NO1
InChIInChI=1S/C30H24Cl2N4O5/c1-30(16-25(36-41-30)20-5-2-9-23-19(20)6-4-14-33-23)29(40)35-24(28(38)39)15-17-10-12-18(13-11-17)34-27(37)26-21(31)7-3-8-22(26)32/h2-14,16,24,36H,15H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t24?,30-/m0/s1
InChIKeyVIPFXDGBVABBDI-FZNWDQQTSA-N
MW591.45 g/mol
LogP5.24
Rot. Bonds8

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

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid (PubChem CID 91519325) has the molecular formula C30H24Cl2N4O5 and a molecular weight of 591.45 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
PubChem CID91519325
Molecular FormulaC30H24Cl2N4O5
Molecular Weight591.45 g/mol
Exact Mass590.11
IUPAC Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C=C(c2cccc3ncccc23)NO1
InChIInChI=1S/C30H24Cl2N4O5/c1-30(16-25(36-41-30)20-5-2-9-23-19(20)6-4-14-33-23)29(40)35-24(28(38)39)15-17-10-12-18(13-11-17)34-27(37)26-21(31)7-3-8-22(26)32/h2-14,16,24,36H,15H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t24?,30-/m0/s1
InChIKeyVIPFXDGBVABBDI-FZNWDQQTSA-N
XLogP5.24
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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
(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
(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
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69374275
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 87883767
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-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-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid (CID 91519325) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-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-quinolin-5-yl-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-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid is C[C@@]1(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C=C(c2cccc3ncccc23)NO1.
What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The InChIKey is VIPFXDGBVABBDI-FZNWDQQTSA-N. The full InChI is InChI=1S/C30H24Cl2N4O5/c1-30(16-25(36-41-30)20-5-2-9-23-19(20)6-4-14-33-23)29(40)35-24(28(38)39)15-17-10-12-18(13-11-17)34-27(37)26-21(31)7-3-8-22(26)32/h2-14,16,24,36H,15H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t24?,30-/m0/s1.
What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid?
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid has a molecular weight of 591.45 g/mol, XLogP of 5.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(5S)-5-methyl-3-quinolin-5-yl-2H-1,2-oxazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91519325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).