2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H40N2O4S2 — CID 20623411

IUPAC2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCC1CC(SCc2ccccc2)CN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C33H40N2O4S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-40-3)19-35-20-27(18-26(35)21-39-2)41-22-24-10-5-4-6-11-24/h4-14,17,26-27,31H,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPEILDWHUAILMTE-UHFFFAOYSA-N
MW592.83 g/mol
LogP6.12
Rot. Bonds14

About 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623411) has the molecular formula C33H40N2O4S2 and a molecular weight of 592.83 g/mol. Its IUPAC name is 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623411
Molecular FormulaC33H40N2O4S2
Molecular Weight592.83 g/mol
Exact Mass592.24
IUPAC Name2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCC1CC(SCc2ccccc2)CN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C33H40N2O4S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-40-3)19-35-20-27(18-26(35)21-39-2)41-22-24-10-5-4-6-11-24/h4-14,17,26-27,31H,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPEILDWHUAILMTE-UHFFFAOYSA-N
XLogP6.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948700
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948681
2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623423
(2S)-2-[[4-[[(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926835
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
(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-ethyl-4-methoxypyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648710
(2S)-2-[[4-[[(2S)-2-(cyclohexylmethoxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949605
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfanyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926736
[1-[[4-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-3-(2-methylphenyl)phenyl]methyl]-5-(phenoxymethyl)pyrrolidin-3-yl]-methylsulfanium
CID 147551167
(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623411) is 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COCC1CC(SCc2ccccc2)CN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PEILDWHUAILMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-40-3)19-35-20-27(18-26(35)21-39-2)41-22-24-10-5-4-6-11-24/h4-14,17,26-27,31H,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 592.83 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).