(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C32H38N2O7S — CID 59948839

IUPAC(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCOC[C@H]1CC(Oc2ccccc2)CN1Cc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H38N2O7S/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-42(3,38)39)19-34-20-26(18-24(34)21-40-2)41-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/t24-,26?,30+/m1/s1
InChIKeyMYJQCMJALNJBFH-SSMNMUGWSA-N
MW594.73 g/mol
LogP3.95
Rot. Bonds13

About (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59948839) has the molecular formula C32H38N2O7S and a molecular weight of 594.73 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID59948839
Molecular FormulaC32H38N2O7S
Molecular Weight594.73 g/mol
Exact Mass594.24
IUPAC Name(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCOC[C@H]1CC(Oc2ccccc2)CN1Cc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C32H38N2O7S/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-42(3,38)39)19-34-20-26(18-24(34)21-40-2)41-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/t24-,26?,30+/m1/s1
InChIKeyMYJQCMJALNJBFH-SSMNMUGWSA-N
XLogP3.95
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948477
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948681
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949302
(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-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948700
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948587
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfanyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926736
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfonyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926528
2-[[4-[[2-benzyl-5-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623265
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949059
2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59948839) is (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is COC[C@H]1CC(Oc2ccccc2)CN1Cc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is MYJQCMJALNJBFH-SSMNMUGWSA-N. The full InChI is InChI=1S/C32H38N2O7S/c1-22-9-7-8-12-27(22)29-17-23(13-14-28(29)31(35)33-30(32(36)37)15-16-42(3,38)39)19-34-20-26(18-24(34)21-40-2)41-25-10-5-4-6-11-25/h4-14,17,24,26,30H,15-16,18-21H2,1-3H3,(H,33,35)(H,36,37)/t24-,26?,30+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 594.73 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59948839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).