5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid

C37H34Cl4N4O8S — CID 20828673

IUPAC5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C(=O)O)c1
InChIInChI=1S/C37H34Cl4N4O8S/c1-36(2,3)21-7-10-27(26(14-21)33(47)48)37(11-4-12-45(37)54(52,53)25-16-22(38)15-23(39)17-25)35(51)44-30(34(49)50)13-20-5-8-24(9-6-20)43-32(46)31-28(40)18-42-19-29(31)41/h5-10,14-19,30H,4,11-13H2,1-3H3,(H,43,46)(H,44,51)(H,47,48)(H,49,50)/t30-,37?/m0/s1
InChIKeyDDURAKOZXNGXNB-RFPXNCDYSA-N
MW836.58 g/mol
LogP7.44
Rot. Bonds11

About 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid

5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid (PubChem CID 20828673) has the molecular formula C37H34Cl4N4O8S and a molecular weight of 836.58 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid
PubChem CID20828673
Molecular FormulaC37H34Cl4N4O8S
Molecular Weight836.58 g/mol
Exact Mass834.09
IUPAC Name5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(C2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C(=O)O)c1
InChIInChI=1S/C37H34Cl4N4O8S/c1-36(2,3)21-7-10-27(26(14-21)33(47)48)37(11-4-12-45(37)54(52,53)25-16-22(38)15-23(39)17-25)35(51)44-30(34(49)50)13-20-5-8-24(9-6-20)43-32(46)31-28(40)18-42-19-29(31)41/h5-10,14-19,30H,4,11-13H2,1-3H3,(H,43,46)(H,44,51)(H,47,48)(H,49,50)/t30-,37?/m0/s1
InChIKeyDDURAKOZXNGXNB-RFPXNCDYSA-N
XLogP7.44
TPSA183.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.58
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic 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

(2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20828694
(2S)-2-[[(2S,3aS,7aS)-1-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20758789
(2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 70009061
(2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69351456
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
6-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]amino]-4-propylsulfonylpyridine-3-carboxylic acid
CID 69417118
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
CID 20793924
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
CID 20793865

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid?
The IUPAC name of 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid (CID 20828673) is 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid is CC(C)(C)c1ccc(C2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cncc4Cl)cc3)C(=O)O)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c(C(=O)O)c1.
What is the InChIKey of 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid?
The InChIKey is DDURAKOZXNGXNB-RFPXNCDYSA-N. The full InChI is InChI=1S/C37H34Cl4N4O8S/c1-36(2,3)21-7-10-27(26(14-21)33(47)48)37(11-4-12-45(37)54(52,53)25-16-22(38)15-23(39)17-25)35(51)44-30(34(49)50)13-20-5-8-24(9-6-20)43-32(46)31-28(40)18-42-19-29(31)41/h5-10,14-19,30H,4,11-13H2,1-3H3,(H,43,46)(H,44,51)(H,47,48)(H,49,50)/t30-,37?/m0/s1.
What are the key properties of 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid?
5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid has a molecular weight of 836.58 g/mol, XLogP of 7.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-[[(1S)-1-carboxy-2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]ethyl]carbamoyl]-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 20828673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).