3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C24H20Cl2N4O7S — CID 87883767

IUPAC3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(CC(NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2nccs2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H20Cl2N4O7S/c25-14-2-1-3-15(26)17(14)20(31)28-13-6-4-12(5-7-13)10-16(23(34)35)29-21(32)18-19(37-11-36-18)22(33)30-24-27-8-9-38-24/h1-9,16,18-19H,10-11H2,(H,28,31)(H,29,32)(H,34,35)(H,27,30,33)/t16?,18-,19-/m1/s1
InChIKeyCFSFRCCQQLPAIB-VOBHOPKGSA-N
MW579.42 g/mol
LogP3.19
Rot. Bonds9

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 87883767) has the molecular formula C24H20Cl2N4O7S and a molecular weight of 579.42 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
PubChem CID87883767
Molecular FormulaC24H20Cl2N4O7S
Molecular Weight579.42 g/mol
Exact Mass578.04
IUPAC Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(CC(NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2nccs2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H20Cl2N4O7S/c25-14-2-1-3-15(26)17(14)20(31)28-13-6-4-12(5-7-13)10-16(23(34)35)29-21(32)18-19(37-11-36-18)22(33)30-24-27-8-9-38-24/h1-9,16,18-19H,10-11H2,(H,28,31)(H,29,32)(H,34,35)(H,27,30,33)/t16?,18-,19-/m1/s1
InChIKeyCFSFRCCQQLPAIB-VOBHOPKGSA-N
XLogP3.19
TPSA155.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.42
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-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-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11168652
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11295932
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(morpholine-4-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11261395
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-1-thia-4-azaspiro[4.4]nonane-4-carboxylic acid
CID 90696649
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)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69374275
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-[(4-hydroxycyclohexyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11284655
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69073967

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 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) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is O=C(Nc1ccc(CC(NC(=O)[C@@H]2OCO[C@H]2C(=O)Nc2nccs2)C(=O)O)cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The InChIKey is CFSFRCCQQLPAIB-VOBHOPKGSA-N. The full InChI is InChI=1S/C24H20Cl2N4O7S/c25-14-2-1-3-15(26)17(14)20(31)28-13-6-4-12(5-7-13)10-16(23(34)35)29-21(32)18-19(37-11-36-18)22(33)30-24-27-8-9-38-24/h1-9,16,18-19H,10-11H2,(H,28,31)(H,29,32)(H,34,35)(H,27,30,33)/t16?,18-,19-/m1/s1.
What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 579.42 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87883767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).