(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C37H46F2N2O3S — CID 149051121

IUPAC(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](CC1CCCCC1)N(Cc1cc(F)cc(F)c1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C37H46F2N2O3S/c1-4-31(20-26-11-6-5-7-12-26)41(24-28-18-29(38)22-30(39)19-28)23-27-14-15-33(34(21-27)32-13-9-8-10-25(32)2)36(42)40-35(37(43)44)16-17-45-3/h8-10,13-15,18-19,21-22,26,31,35H,4-7,11-12,16-17,20,23-24H2,1-3H3,(H,40,42)(H,43,44)/t31-,35+/m1/s1
InChIKeyUYOSSSXZLRLPML-NQVJXQQZSA-N
MW636.85 g/mol
LogP8.63
Rot. Bonds15

About (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 149051121) has the molecular formula C37H46F2N2O3S and a molecular weight of 636.85 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID149051121
Molecular FormulaC37H46F2N2O3S
Molecular Weight636.85 g/mol
Exact Mass636.32
IUPAC Name(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H](CC1CCCCC1)N(Cc1cc(F)cc(F)c1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C37H46F2N2O3S/c1-4-31(20-26-11-6-5-7-12-26)41(24-28-18-29(38)22-30(39)19-28)23-27-14-15-33(34(21-27)32-13-9-8-10-25(32)2)36(42)40-35(37(43)44)16-17-45-3/h8-10,13-15,18-19,21-22,26,31,35H,4-7,11-12,16-17,20,23-24H2,1-3H3,(H,40,42)(H,43,44)/t31-,35+/m1/s1
InChIKeyUYOSSSXZLRLPML-NQVJXQQZSA-N
XLogP8.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.85
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699427
(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-[[[(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-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57027161
(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 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
(2S)-2-[[4-[[(2R)-1-cyclohexylhexan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949166
2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
CID 18361001
(2S)-2-[[4-[[cyclohexylmethyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 149051121) is (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H](CC1CCCCC1)N(Cc1cc(F)cc(F)c1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UYOSSSXZLRLPML-NQVJXQQZSA-N. The full InChI is InChI=1S/C37H46F2N2O3S/c1-4-31(20-26-11-6-5-7-12-26)41(24-28-18-29(38)22-30(39)19-28)23-27-14-15-33(34(21-27)32-13-9-8-10-25(32)2)36(42)40-35(37(43)44)16-17-45-3/h8-10,13-15,18-19,21-22,26,31,35H,4-7,11-12,16-17,20,23-24H2,1-3H3,(H,40,42)(H,43,44)/t31-,35+/m1/s1.
What are the key properties of (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 636.85 g/mol, XLogP of 8.63, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 149051121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).