(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C22H26Cl2N4O5S — CID 69363102

IUPAC(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NS(=O)(=O)NCC2CCCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H26Cl2N4O5S/c23-17-12-25-13-18(24)20(17)21(29)27-16-8-6-14(7-9-16)10-19(22(30)31)28-34(32,33)26-11-15-4-2-1-3-5-15/h6-9,12-13,15,19,26,28H,1-5,10-11H2,(H,27,29)(H,30,31)/t19-/m0/s1
InChIKeyQBJWFIIXSAOKDO-IBGZPJMESA-N
MW529.45 g/mol
LogP3.64
Rot. Bonds10

About (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69363102) has the molecular formula C22H26Cl2N4O5S and a molecular weight of 529.45 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID69363102
Molecular FormulaC22H26Cl2N4O5S
Molecular Weight529.45 g/mol
Exact Mass528.10
IUPAC Name(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NS(=O)(=O)NCC2CCCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H26Cl2N4O5S/c23-17-12-25-13-18(24)20(17)21(29)27-16-8-6-14(7-9-16)10-19(22(30)31)28-34(32,33)26-11-15-4-2-1-3-5-15/h6-9,12-13,15,19,26,28H,1-5,10-11H2,(H,27,29)(H,30,31)/t19-/m0/s1
InChIKeyQBJWFIIXSAOKDO-IBGZPJMESA-N
XLogP3.64
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69376065
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoic acid
CID 11409756
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
CID 11179849
2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69377024
2-[bis(thiophen-2-ylmethyl)sulfamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 11319580
methyl (2S)-2-[(2-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
(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-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20773532
methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375235
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[di(propan-2-yl)sulfamoylamino]propanoate
CID 11168561
3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]propanoic acid
CID 69416298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69363102) is (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NS(=O)(=O)NCC2CCCCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is QBJWFIIXSAOKDO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26Cl2N4O5S/c23-17-12-25-13-18(24)20(17)21(29)27-16-8-6-14(7-9-16)10-19(22(30)31)28-34(32,33)26-11-15-4-2-1-3-5-15/h6-9,12-13,15,19,26,28H,1-5,10-11H2,(H,27,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 529.45 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69363102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).