(2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C38H44Cl2N4O10 — CID 140933564

About (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 140933564) has the molecular formula C38H44Cl2N4O10 and a molecular weight of 787.69 g/mol. Its IUPAC name is (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 140933564
• Molecular Formula: C38H44Cl2N4O10
• Molecular Weight: 787.69 g/mol
• Exact Mass: 786.24
• IUPAC Name: (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@H](C(=O)O)[C@@H](C)O)cc4Cl)c3C)c2C)c(Cl)cc1CN[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C38H44Cl2N4O10/c1-19-23(17-53-35-29(39)13-25(33(43-35)51-5)15-41-31(21(3)45)37(47)48)9-7-11-27(19)28-12-8-10-24(20(28)2)18-54-36-30(40)14-26(34(44-36)52-6)16-42-32(22(4)46)38(49)50/h7-14,21-22,31-32,41-42,45-46H,15-18H2,1-6H3,(H,47,48)(H,49,50)/t21-,22-,31+,32+/m1/s1
• InChIKey: CGDHKFTXLCRAAZ-RSOAUGTRSA-N
• XLogP: 5.09
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	787.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 140933564) is (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@H](C(=O)O)[C@@H](C)O)cc4Cl)c3C)c2C)c(Cl)cc1CN[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is CGDHKFTXLCRAAZ-RSOAUGTRSA-N. The full InChI is InChI=1S/C38H44Cl2N4O10/c1-19-23(17-53-35-29(39)13-25(33(43-35)51-5)15-41-31(21(3)45)37(47)48)9-7-11-27(19)28-12-8-10-24(20(28)2)18-54-36-30(40)14-26(34(44-36)52-6)16-42-32(22(4)46)38(49)50/h7-14,21-22,31-32,41-42,45-46H,15-18H2,1-6H3,(H,47,48)(H,49,50)/t21-,22-,31+,32+/m1/s1.

What are the key properties of (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 787.69 g/mol, XLogP of 5.09, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 140933564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).