2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate

C35H44N2O5S — CID 18361001

IUPAC2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
SMILESCCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.O=C(NCC1CCCCC1)Oc1ccccc1
InChIInChI=1S/C21H25NO3S.C14H19NO2/c1-4-15-9-10-17(18(13-15)16-8-6-5-7-14(16)2)20(23)22-19(21(24)25)11-12-26-3;16-14(17-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,23)(H,24,25);2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
InChIKeyNPIQXAKLEOBATP-UHFFFAOYSA-N
MW604.81 g/mol
LogP7.52
Rot. Bonds11

About 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate

2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate (PubChem CID 18361001) has the molecular formula C35H44N2O5S and a molecular weight of 604.81 g/mol. Its IUPAC name is 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
PubChem CID18361001
Molecular FormulaC35H44N2O5S
Molecular Weight604.81 g/mol
Exact Mass604.30
IUPAC Name2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
SMILESCCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.O=C(NCC1CCCCC1)Oc1ccccc1
InChIInChI=1S/C21H25NO3S.C14H19NO2/c1-4-15-9-10-17(18(13-15)16-8-6-5-7-14(16)2)20(23)22-19(21(24)25)11-12-26-3;16-14(17-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,23)(H,24,25);2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
InChIKeyNPIQXAKLEOBATP-UHFFFAOYSA-N
XLogP7.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
CID 158522350
(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54080186
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648745
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
(2S)-2-[[4-[3-cyclohexyl-3-(propanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57024301
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-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate?
The IUPAC name of 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate (CID 18361001) is 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate?
The canonical SMILES for 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate is CCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.O=C(NCC1CCCCC1)Oc1ccccc1.
What is the InChIKey of 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate?
The InChIKey is NPIQXAKLEOBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S.C14H19NO2/c1-4-15-9-10-17(18(13-15)16-8-6-5-7-14(16)2)20(23)22-19(21(24)25)11-12-26-3;16-14(17-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,23)(H,24,25);2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16).
What are the key properties of 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate?
2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate has a molecular weight of 604.81 g/mol, XLogP of 7.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 18361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).