(2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane

C37H45Cl2N3O10S2 — CID 161386219

About (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane

(2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane (PubChem CID 161386219) has the molecular formula C37H45Cl2N3O10S2 and a molecular weight of 826.82 g/mol. Its IUPAC name is (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane
• PubChem CID: 161386219
• Molecular Formula: C37H45Cl2N3O10S2
• Molecular Weight: 826.82 g/mol
• Exact Mass: 825.19
• IUPAC Name: (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@@H](CO)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CCC(CO)C(=O)O.S.S
• InChI: InChI=1S/C37H41Cl2N3O10.2H2S/c1-20-24(18-51-34-29(38)13-22(32(41-34)49-3)11-12-23(16-43)36(45)46)7-5-9-27(20)28-10-6-8-25(21(28)2)19-52-35-30(39)14-26(33(42-35)50-4)15-40-31(17-44)37(47)48;;/h5-10,13-14,23,31,40,43-44H,11-12,15-19H2,1-4H3,(H,45,46)(H,47,48);2*1H2/t23?,31-;;/m0../s1
• InChIKey: VSJPGAIAKWRITQ-SZFWJTEPSA-N
• XLogP: 5.63
• TPSA: 189.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane?

The IUPAC name of (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane (CID 161386219) is (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane.

What is the SMILES notation for (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane?

The canonical SMILES for (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@@H](CO)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CCC(CO)C(=O)O.S.S.

What is the InChIKey of (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane?

The InChIKey is VSJPGAIAKWRITQ-SZFWJTEPSA-N. The full InChI is InChI=1S/C37H41Cl2N3O10.2H2S/c1-20-24(18-51-34-29(38)13-22(32(41-34)49-3)11-12-23(16-43)36(45)46)7-5-9-27(20)28-10-6-8-25(21(28)2)19-52-35-30(39)14-26(33(42-35)50-4)15-40-31(17-44)37(47)48;;/h5-10,13-14,23,31,40,43-44H,11-12,15-19H2,1-4H3,(H,45,46)(H,47,48);2*1H2/t23?,31-;;/m0../s1.

What are the key properties of (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane?

(2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane has a molecular weight of 826.82 g/mol, XLogP of 5.63, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane is sourced from PubChem (CID 161386219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).