2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C34H46N2O5S — CID 20623196

IUPAC2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN(C2CC2)C2(CC3CCCCC3)CCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C34H46N2O5S/c1-24-9-6-7-12-28(24)30-21-26(13-16-29(30)32(37)35-31(33(38)39)17-20-42(2,40)41)23-36(27-14-15-27)34(18-8-19-34)22-25-10-4-3-5-11-25/h6-7,9,12-13,16,21,25,27,31H,3-5,8,10-11,14-15,17-20,22-23H2,1-2H3,(H,35,37)(H,38,39)
InChIKeySLCIQJFSEZFQJH-UHFFFAOYSA-N
MW594.82 g/mol
LogP6.14
Rot. Bonds13

About 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623196) has the molecular formula C34H46N2O5S and a molecular weight of 594.82 g/mol. Its IUPAC name is 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623196
Molecular FormulaC34H46N2O5S
Molecular Weight594.82 g/mol
Exact Mass594.31
IUPAC Name2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccccc1-c1cc(CN(C2CC2)C2(CC3CCCCC3)CCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C34H46N2O5S/c1-24-9-6-7-12-28(24)30-21-26(13-16-29(30)32(37)35-31(33(38)39)17-20-42(2,40)41)23-36(27-14-15-27)34(18-8-19-34)22-25-10-4-3-5-11-25/h6-7,9,12-13,16,21,25,27,31H,3-5,8,10-11,14-15,17-20,22-23H2,1-2H3,(H,35,37)(H,38,39)
InChIKeySLCIQJFSEZFQJH-UHFFFAOYSA-N
XLogP6.14
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948734
2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623202
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-methylsulfonylbutanoic acid
CID 59948882
2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623129
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949529
2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623164
(2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949666
2-[[4-[[2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623323
(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948759
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfanyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623196) is 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(C2CC2)C2(CC3CCCCC3)CCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is SLCIQJFSEZFQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O5S/c1-24-9-6-7-12-28(24)30-21-26(13-16-29(30)32(37)35-31(33(38)39)17-20-42(2,40)41)23-36(27-14-15-27)34(18-8-19-34)22-25-10-4-3-5-11-25/h6-7,9,12-13,16,21,25,27,31H,3-5,8,10-11,14-15,17-20,22-23H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 594.82 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).