(2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H40N2O6S2 — CID 59926838

About (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59926838) has the molecular formula C33H40N2O6S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 59926838
• Molecular Formula: C33H40N2O6S2
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.23
• IUPAC Name: (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: CS[C@H]1C[C@H](COCc2ccccc2)N(Cc2ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)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(42-2)18-26(35)22-41-21-24-10-5-4-6-11-24/h4-14,17,26-27,31H,15-16,18-22H2,1-3H3,(H,34,36)(H,37,38)/t26-,27+,31+/m1/s1
• InChIKey: GPIXUMBJTGAGQC-UFRMOSHKSA-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-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59926838) is (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid is CS[C@H]1C[C@H](COCc2ccccc2)N(Cc2ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1.

What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is GPIXUMBJTGAGQC-UFRMOSHKSA-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(42-2)18-26(35)22-41-21-24-10-5-4-6-11-24/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-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid?

(2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]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-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59926838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).