(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid

C29H34Cl2N4O7S — CID 69363188

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid
SMILESCOc1ccc(CCN(CC(C)C)S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1OC
InChIInChI=1S/C29H34Cl2N4O7S/c1-18(2)17-35(12-11-20-7-10-25(41-3)26(14-20)42-4)43(39,40)34-24(29(37)38)13-19-5-8-21(9-6-19)33-28(36)27-22(30)15-32-16-23(27)31/h5-10,14-16,18,24,34H,11-13,17H2,1-4H3,(H,33,36)(H,37,38)/t24-/m0/s1
InChIKeyUDRCUMKKBZHUKA-DEOSSOPVSA-N
MW653.59 g/mol
LogP4.69
Rot. Bonds15

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid (PubChem CID 69363188) has the molecular formula C29H34Cl2N4O7S and a molecular weight of 653.59 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid
PubChem CID69363188
Molecular FormulaC29H34Cl2N4O7S
Molecular Weight653.59 g/mol
Exact Mass652.15
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid
SMILESCOc1ccc(CCN(CC(C)C)S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1OC
InChIInChI=1S/C29H34Cl2N4O7S/c1-18(2)17-35(12-11-20-7-10-25(41-3)26(14-20)42-4)43(39,40)34-24(29(37)38)13-19-5-8-21(9-6-19)33-28(36)27-22(30)15-32-16-23(27)31/h5-10,14-16,18,24,34H,11-13,17H2,1-4H3,(H,33,36)(H,37,38)/t24-/m0/s1
InChIKeyUDRCUMKKBZHUKA-DEOSSOPVSA-N
XLogP4.69
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.59
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid (CID 69363188) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid is COc1ccc(CCN(CC(C)C)S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid?
The InChIKey is UDRCUMKKBZHUKA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34Cl2N4O7S/c1-18(2)17-35(12-11-20-7-10-25(41-3)26(14-20)42-4)43(39,40)34-24(29(37)38)13-19-5-8-21(9-6-19)33-28(36)27-22(30)15-32-16-23(27)31/h5-10,14-16,18,24,34H,11-13,17H2,1-4H3,(H,33,36)(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid has a molecular weight of 653.59 g/mol, XLogP of 4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-(2-methylpropyl)sulfamoyl]amino]propanoic acid is sourced from PubChem (CID 69363188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).