(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid

C24H34N4O5S — CID 513718

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccn2)C(=O)O)cc1
InChIInChI=1S/C24H34N4O5S/c1-18(2)17-28(34(32,33)21-12-10-19(3)11-13-21)22(23(29)30)9-5-7-15-26-24(31)27-16-20-8-4-6-14-25-20/h4,6,8,10-14,18,22H,5,7,9,15-17H2,1-3H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1
InChIKeyIDBRWBJIGUZMNE-QFIPXVFZSA-N
MW490.63 g/mol
LogP3.16
Rot. Bonds13

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid (PubChem CID 513718) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid
PubChem CID513718
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccn2)C(=O)O)cc1
InChIInChI=1S/C24H34N4O5S/c1-18(2)17-28(34(32,33)21-12-10-19(3)11-13-21)22(23(29)30)9-5-7-15-26-24(31)27-16-20-8-4-6-14-25-20/h4,6,8,10-14,18,22H,5,7,9,15-17H2,1-3H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1
InChIKeyIDBRWBJIGUZMNE-QFIPXVFZSA-N
XLogP3.16
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
(2S)-6-[[benzyl(4-pyridylmethyl)carbamoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513750
4-Amino-N-[(1S)-5-({[benzyl(pyridin-3-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513761
4-Amino-N-[(1S)-5-({[benzyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513763
3-[4-(ethylsulfamoyl)phenyl]-N-(pyridin-2-ylmethyl)propanamide
CID 2228455
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[4-[(5-methyl-2-pyridinyl)amino]butanoylamino]phenyl]propanoic acid
CID 117977891
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(pyridin-2-ylamino)pentanoylamino]phenyl]propanoic acid
CID 124163734
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-3,3-diphenyl-2-(4-pyridylmethylcarbamoylamino)propanamide
CID 24998928
(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 134134895
3-[4-(tert-butylsulfamoyl)phenyl]-N-(pyridin-2-ylmethyl)propanamide
CID 1090582
N~2~-{[1-(phenylsulfonyl)piperidin-4-yl]carbonyl}-N-(pyridin-2-ylmethyl)-L-leucinamide
CID 17583365
3-(4-Isopropylsulfamoyl-phenyl)-N-pyridin-2-ylmethyl-propionamide
CID 1090401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid (CID 513718) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccn2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid?
The InChIKey is IDBRWBJIGUZMNE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-18(2)17-28(34(32,33)21-12-10-19(3)11-13-21)22(23(29)30)9-5-7-15-26-24(31)27-16-20-8-4-6-14-25-20/h4,6,8,10-14,18,22H,5,7,9,15-17H2,1-3H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid has a molecular weight of 490.63 g/mol, XLogP of 3.16, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 513718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).