(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

C30H28Cl4N4O6S — CID 20758789

IUPAC(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
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H28Cl4N4O6S/c31-18-11-19(32)13-21(12-18)45(43,44)38-25-4-2-1-3-17(25)10-26(38)28(39)37-24(30(41)42)9-16-5-7-20(8-6-16)36-29(40)27-22(33)14-35-15-23(27)34/h5-8,11-15,17,24-26H,1-4,9-10H2,(H,36,40)(H,37,39)(H,41,42)/t17-,24-,25-,26-/m0/s1
InChIKeyUFPXSHDIEFDEPL-QQMCDRLVSA-N
MW714.46 g/mol
LogP6.08
Rot. Bonds9

About (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

(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 (PubChem CID 20758789) has the molecular formula C30H28Cl4N4O6S and a molecular weight of 714.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20758789
Molecular FormulaC30H28Cl4N4O6S
Molecular Weight714.46 g/mol
Exact Mass712.05
IUPAC Name(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
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C30H28Cl4N4O6S/c31-18-11-19(32)13-21(12-18)45(43,44)38-25-4-2-1-3-17(25)10-26(38)28(39)37-24(30(41)42)9-16-5-7-20(8-6-16)36-29(40)27-22(33)14-35-15-23(27)34/h5-8,11-15,17,24-26H,1-4,9-10H2,(H,36,40)(H,37,39)(H,41,42)/t17-,24-,25-,26-/m0/s1
InChIKeyUFPXSHDIEFDEPL-QQMCDRLVSA-N
XLogP6.08
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.46
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[[(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
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid
CID 10211277
(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)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
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
(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-[[2-(benzylcarbamoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 11852668
(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69363102
(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 69027892
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid
CID 20758809
(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 45485802

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (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?
The InChIKey is UFPXSHDIEFDEPL-QQMCDRLVSA-N. The full InChI is InChI=1S/C30H28Cl4N4O6S/c31-18-11-19(32)13-21(12-18)45(43,44)38-25-4-2-1-3-17(25)10-26(38)28(39)37-24(30(41)42)9-16-5-7-20(8-6-16)36-29(40)27-22(33)14-35-15-23(27)34/h5-8,11-15,17,24-26H,1-4,9-10H2,(H,36,40)(H,37,39)(H,41,42)/t17-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 714.46 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20758789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).