2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C35H50N2O3S2 — CID 20699097

IUPAC2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CNC(CSC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C35H50N2O3S2/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)23-36-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29/h9-11,16-18,22,26,28-29,33,36H,3-8,12-15,19-21,23-24H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyRHBJBAOHXMJAFT-UHFFFAOYSA-N
MW610.93 g/mol
LogP8.09
Rot. Bonds15

About 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699097) has the molecular formula C35H50N2O3S2 and a molecular weight of 610.93 g/mol. Its IUPAC name is 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20699097
Molecular FormulaC35H50N2O3S2
Molecular Weight610.93 g/mol
Exact Mass610.33
IUPAC Name2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(CNC(CSC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C35H50N2O3S2/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)23-36-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29/h9-11,16-18,22,26,28-29,33,36H,3-8,12-15,19-21,23-24H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyRHBJBAOHXMJAFT-UHFFFAOYSA-N
XLogP8.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698907
2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623147
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
(2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 91061553
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-phenylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948889
(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633953
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931203
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281576
lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281701

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699097) is 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CNC(CSC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RHBJBAOHXMJAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3S2/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)23-36-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29/h9-11,16-18,22,26,28-29,33,36H,3-8,12-15,19-21,23-24H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 610.93 g/mol, XLogP of 8.09, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).