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

C33H40N2O6S2 — CID 59948700

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

(2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59948700) has the molecular formula C33H40N2O6S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 59948700
• Molecular Formula: C33H40N2O6S2
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.23
• IUPAC Name: (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: COC[C@H]1CC(SCc2ccccc2)CN1Cc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C33H40N2O6S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-43(3,39)40)19-35-20-27(18-26(35)21-41-2)42-22-24-10-5-4-6-11-24/h4-14,17,26-27,31H,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)/t26-,27?,31+/m1/s1
• InChIKey: LFCXSIZZPAPYCX-XEQCXHIESA-N
• XLogP: 4.80
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59948700) is (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is COC[C@H]1CC(SCc2ccccc2)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)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is LFCXSIZZPAPYCX-XEQCXHIESA-N. The full InChI is InChI=1S/C33H40N2O6S2/c1-23-9-7-8-12-28(23)30-17-25(13-14-29(30)32(36)34-31(33(37)38)15-16-43(3,39)40)19-35-20-27(18-26(35)21-41-2)42-22-24-10-5-4-6-11-24/h4-14,17,26-27,31H,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)/t26-,27?,31+/m1/s1.

What are the key properties of (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

(2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 624.83 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59948700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).