(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C35H44N2O5S2 — CID 20698963

IUPAC(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C35H44N2O5S2/c1-26-12-9-10-18-30(26)32-24-28(19-20-31(32)34(38)36-33(35(39)40)21-23-43-2)25-37(22-11-15-27-13-5-3-6-14-27)44(41,42)29-16-7-4-8-17-29/h4,7-10,12,16-20,24,27,33H,3,5-6,11,13-15,21-23,25H2,1-2H3,(H,36,38)(H,39,40)/t33-/m0/s1
InChIKeyOVUCYPCQLAYROR-XIFFEERXSA-N
MW636.88 g/mol
LogP7.15
Rot. Bonds15

About (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20698963) has the molecular formula C35H44N2O5S2 and a molecular weight of 636.88 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20698963
Molecular FormulaC35H44N2O5S2
Molecular Weight636.88 g/mol
Exact Mass636.27
IUPAC Name(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C35H44N2O5S2/c1-26-12-9-10-18-30(26)32-24-28(19-20-31(32)34(38)36-33(35(39)40)21-23-43-2)25-37(22-11-15-27-13-5-3-6-14-27)44(41,42)29-16-7-4-8-17-29/h4,7-10,12,16-20,24,27,33H,3,5-6,11,13-15,21-23,25H2,1-2H3,(H,36,38)(H,39,40)/t33-/m0/s1
InChIKeyOVUCYPCQLAYROR-XIFFEERXSA-N
XLogP7.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

CID 172865368
CID 172865368
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282447
lithium;2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282446
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54080186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20698963) is (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(CCCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OVUCYPCQLAYROR-XIFFEERXSA-N. The full InChI is InChI=1S/C35H44N2O5S2/c1-26-12-9-10-18-30(26)32-24-28(19-20-31(32)34(38)36-33(35(39)40)21-23-43-2)25-37(22-11-15-27-13-5-3-6-14-27)44(41,42)29-16-7-4-8-17-29/h4,7-10,12,16-20,24,27,33H,3,5-6,11,13-15,21-23,25H2,1-2H3,(H,36,38)(H,39,40)/t33-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 636.88 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20698963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).