(2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid

C38H40Cl2N4O8 — CID 135361342

About (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid

(2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 135361342) has the molecular formula C38H40Cl2N4O8 and a molecular weight of 751.66 g/mol. Its IUPAC name is (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 135361342
• Molecular Formula: C38H40Cl2N4O8
• Molecular Weight: 751.66 g/mol
• Exact Mass: 750.22
• IUPAC Name: (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O
• InChI: InChI=1S/C38H40Cl2N4O8/c1-19-21(17-51-35-29(39)15-27(33(43-35)49-3)31-25(37(45)46)11-13-41-31)7-5-9-23(19)24-10-6-8-22(20(24)2)18-52-36-30(40)16-28(34(44-36)50-4)32-26(38(47)48)12-14-42-32/h5-10,15-16,25-26,31-32,41-42H,11-14,17-18H2,1-4H3,(H,45,46)(H,47,48)/t25-,26-,31+,32+/m0/s1
• InChIKey: QOZWSIRBQHVSEV-BANVDVKSSA-N
• XLogP: 6.71
• TPSA: 161.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid (CID 135361342) is (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c([C@@H]5NCC[C@@H]5C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1[C@@H]1NCC[C@@H]1C(=O)O.

What is the InChIKey of (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QOZWSIRBQHVSEV-BANVDVKSSA-N. The full InChI is InChI=1S/C38H40Cl2N4O8/c1-19-21(17-51-35-29(39)15-27(33(43-35)49-3)31-25(37(45)46)11-13-41-31)7-5-9-23(19)24-10-6-8-22(20(24)2)18-52-36-30(40)16-28(34(44-36)50-4)32-26(38(47)48)12-14-42-32/h5-10,15-16,25-26,31-32,41-42H,11-14,17-18H2,1-4H3,(H,45,46)(H,47,48)/t25-,26-,31+,32+/m0/s1.

What are the key properties of (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid?

(2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 751.66 g/mol, XLogP of 6.71, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[6-[[3-[3-[[5-[(2R,3S)-3-carboxypyrrolidin-2-yl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135361342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).