(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H40N2O3S — CID 59949102

IUPAC(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(C2CC2)C(C)(C)Cc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H40N2O3S/c1-23-10-8-9-13-27(23)29-20-25(14-17-28(29)31(36)34-30(32(37)38)18-19-39-4)22-35(26-15-16-26)33(2,3)21-24-11-6-5-7-12-24/h5-14,17,20,26,30H,15-16,18-19,21-22H2,1-4H3,(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyWTFKEQPBARHJLG-PMERELPUSA-N
MW544.76 g/mol
LogP6.58
Rot. Bonds13

About (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949102) has the molecular formula C33H40N2O3S and a molecular weight of 544.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59949102
Molecular FormulaC33H40N2O3S
Molecular Weight544.76 g/mol
Exact Mass544.28
IUPAC Name(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(C2CC2)C(C)(C)Cc2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C33H40N2O3S/c1-23-10-8-9-13-27(23)29-20-25(14-17-28(29)31(36)34-30(32(37)38)18-19-39-4)22-35(26-15-16-26)33(2,3)21-24-11-6-5-7-12-24/h5-14,17,20,26,30H,15-16,18-19,21-22H2,1-4H3,(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyWTFKEQPBARHJLG-PMERELPUSA-N
XLogP6.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;hydride;2-[[4-[[methyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173280337
2-[[4-[[cyclohexyl-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699427
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623195
(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
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949102) is (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(C2CC2)C(C)(C)Cc2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WTFKEQPBARHJLG-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N2O3S/c1-23-10-8-9-13-27(23)29-20-25(14-17-28(29)31(36)34-30(32(37)38)18-19-39-4)22-35(26-15-16-26)33(2,3)21-24-11-6-5-7-12-24/h5-14,17,20,26,30H,15-16,18-19,21-22H2,1-4H3,(H,34,36)(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 544.76 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[cyclopropyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).