(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane

C37H50N2O4S — CID 158522350

IUPAC(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
SMILESC.CSCC[C@H](NC(=O)c1ccc(CN(C)[C@@H](COc2ccccc2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C36H46N2O4S.CH4/c1-26-12-10-11-17-31(26)33-23-28(18-19-32(33)35(39)37-34(36(40)41)20-21-43-3)24-38(2)29(22-27-13-6-4-7-14-27)25-42-30-15-8-5-9-16-30;/h5,8-12,15-19,23,27,29,34H,4,6-7,13-14,20-22,24-25H2,1-3H3,(H,37,39)(H,40,41);1H4/t29-,34+;/m1./s1
InChIKeyHMJFFBXKZMAXJA-MBHJPFBNSA-N
MW618.88 g/mol
LogP8.08
Rot. Bonds15

About (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane

(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane (PubChem CID 158522350) has the molecular formula C37H50N2O4S and a molecular weight of 618.88 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
PubChem CID158522350
Molecular FormulaC37H50N2O4S
Molecular Weight618.88 g/mol
Exact Mass618.35
IUPAC Name(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
SMILESC.CSCC[C@H](NC(=O)c1ccc(CN(C)[C@@H](COc2ccccc2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C36H46N2O4S.CH4/c1-26-12-10-11-17-31(26)33-23-28(18-19-32(33)35(39)37-34(36(40)41)20-21-43-3)24-38(2)29(22-27-13-6-4-7-14-27)25-42-30-15-8-5-9-16-30;/h5,8-12,15-19,23,27,29,34H,4,6-7,13-14,20-22,24-25H2,1-3H3,(H,37,39)(H,40,41);1H4/t29-,34+;/m1./s1
InChIKeyHMJFFBXKZMAXJA-MBHJPFBNSA-N
XLogP8.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.88
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane with MolForge

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Related Compounds

(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
CID 161394918
(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 149051121
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
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
2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
CID 18361001
2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623147
(2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57027161
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
(2S)-2-[[4-[[cyclohexylmethyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530610
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?
The IUPAC name of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane (CID 158522350) is (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane.
What is the SMILES notation for (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?
The canonical SMILES for (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane is C.CSCC[C@H](NC(=O)c1ccc(CN(C)[C@@H](COc2ccccc2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?
The InChIKey is HMJFFBXKZMAXJA-MBHJPFBNSA-N. The full InChI is InChI=1S/C36H46N2O4S.CH4/c1-26-12-10-11-17-31(26)33-23-28(18-19-32(33)35(39)37-34(36(40)41)20-21-43-3)24-38(2)29(22-27-13-6-4-7-14-27)25-42-30-15-8-5-9-16-30;/h5,8-12,15-19,23,27,29,34H,4,6-7,13-14,20-22,24-25H2,1-3H3,(H,37,39)(H,40,41);1H4/t29-,34+;/m1./s1.
What are the key properties of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane has a molecular weight of 618.88 g/mol, XLogP of 8.08, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-phenoxypropan-2-yl]-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane is sourced from PubChem (CID 158522350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).