2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C32H40N2O8S2 — CID 20623402

IUPAC2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCOCCCS(=O)(=O)N(CCc1ccccc1)Cc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H40N2O8S2/c1-24-10-7-8-13-27(24)29-22-26(14-15-28(29)31(35)33-30(32(36)37)17-21-43(3,38)39)23-34(44(40,41)20-9-19-42-2)18-16-25-11-5-4-6-12-25/h4-8,10-15,22,30H,9,16-21,23H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyBPQNQLCCJPRGQK-UHFFFAOYSA-N
MW644.81 g/mol
LogP3.69
Rot. Bonds17

About 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623402) has the molecular formula C32H40N2O8S2 and a molecular weight of 644.81 g/mol. Its IUPAC name is 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623402
Molecular FormulaC32H40N2O8S2
Molecular Weight644.81 g/mol
Exact Mass644.22
IUPAC Name2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCOCCCS(=O)(=O)N(CCc1ccccc1)Cc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H40N2O8S2/c1-24-10-7-8-13-27(24)29-22-26(14-15-28(29)31(35)33-30(32(36)37)17-21-43(3,38)39)23-34(44(40,41)20-9-19-42-2)18-16-25-11-5-4-6-12-25/h4-8,10-15,22,30H,9,16-21,23H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyBPQNQLCCJPRGQK-UHFFFAOYSA-N
XLogP3.69
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[3-methylbutylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623484
(2S)-2-[[2-(2-methylphenyl)-4-[[2-phenylethyl(4,4,4-trifluorobutylsulfonyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949344
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949529
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411
2-[[4-[[(1-benzylcyclobutyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623129
2-[[4-[[2-benzyl-5-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623265
(2S)-2-[[4-[[(2R,4R)-4-benzylsulfonyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926861
(2S)-2-[[4-[[butylsulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]but-3-enoic acid
CID 163924083
2-[[4-[1-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]pentoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623084
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
(2S)-2-[[4-[(3-butyl-5-phenylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623402) is 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is COCCCS(=O)(=O)N(CCc1ccccc1)Cc1ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is BPQNQLCCJPRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O8S2/c1-24-10-7-8-13-27(24)29-22-26(14-15-28(29)31(35)33-30(32(36)37)17-21-43(3,38)39)23-34(44(40,41)20-9-19-42-2)18-16-25-11-5-4-6-12-25/h4-8,10-15,22,30H,9,16-21,23H2,1-3H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 644.81 g/mol, XLogP of 3.69, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-methoxypropylsulfonyl(2-phenylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).