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

C31H40N4O5S — CID 513750

IUPAC(2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccncc2)C(=O)O)cc1
InChIInChI=1S/C31H40N4O5S/c1-24(2)21-35(41(39,40)28-14-12-25(3)13-15-28)29(30(36)37)11-7-8-18-33-31(38)34(22-26-9-5-4-6-10-26)23-27-16-19-32-20-17-27/h4-6,9-10,12-17,19-20,24,29H,7-8,11,18,21-23H2,1-3H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyWNFJASDZOJMGEK-LJAQVGFWSA-N
MW580.75 g/mol
LogP5.07
Rot. Bonds15

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

(2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (PubChem CID 513750) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
PubChem CID513750
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name(2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccncc2)C(=O)O)cc1
InChIInChI=1S/C31H40N4O5S/c1-24(2)21-35(41(39,40)28-14-12-25(3)13-15-28)29(30(36)37)11-7-8-18-33-31(38)34(22-26-9-5-4-6-10-26)23-27-16-19-32-20-17-27/h4-6,9-10,12-17,19-20,24,29H,7-8,11,18,21-23H2,1-3H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeyWNFJASDZOJMGEK-LJAQVGFWSA-N
XLogP5.07
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic 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

4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
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-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
(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)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(2-pyridylmethylcarbamoylamino)hexanoic acid
CID 513718
(E)-6-Pyridin-3-yl-6-{4-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10095993
(S)-3-(4-(4-(pyridin-2-yl)piperazin-1-yl)phenyl)-2-((S)-1-tosylpyrrolidine-2-carboxamido)propanoic acid
CID 44446225
Biphenylsulfonamide carboxylate, 16
CID 24901484
((E)-3-Pyridin-3-yl-3-{4-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-acryloylamino)-acetic acid
CID 11754856

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid (CID 513750) is (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccncc2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
The InChIKey is WNFJASDZOJMGEK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-24(2)21-35(41(39,40)28-14-12-25(3)13-15-28)29(30(36)37)11-7-8-18-33-31(38)34(22-26-9-5-4-6-10-26)23-27-16-19-32-20-17-27/h4-6,9-10,12-17,19-20,24,29H,7-8,11,18,21-23H2,1-3H3,(H,33,38)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid?
(2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid has a molecular weight of 580.75 g/mol, XLogP of 5.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[benzyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid is sourced from PubChem (CID 513750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).