(2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol

C50H53Cl2N5O8 — CID 167073749

About (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol

(2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol (PubChem CID 167073749) has the molecular formula C50H53Cl2N5O8 and a molecular weight of 922.91 g/mol. Its IUPAC name is (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol.

Molecular Properties

• Compound Name: (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol
• PubChem CID: 167073749
• Molecular Formula: C50H53Cl2N5O8
• Molecular Weight: 922.91 g/mol
• Exact Mass: 921.33
• IUPAC Name: (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@@H](C(O)O)[C@@H](C)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1
• InChI: InChI=1S/C50H53Cl2N5O8/c1-30-37(28-64-47-16-45(62-26-35-12-33(18-53-4)20-55-22-35)39(14-43(47)51)24-57-49(32(3)59)50(60)61)8-6-10-41(30)42-11-7-9-38(31(42)2)29-65-48-17-46(40(25-58)15-44(48)52)63-27-36-13-34(19-54-5)21-56-23-36/h6-23,32,49-50,57-61H,24-29H2,1-5H3/b53-18+,54-19+/t32-,49-/m1/s1
• InChIKey: WTZVWRIZPQDBFQ-YYDDDBEGSA-N
• XLogP: 8.12
• TPSA: 180.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.91
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol?

The IUPAC name of (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol (CID 167073749) is (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol.

What is the SMILES notation for (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol?

The canonical SMILES for (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@@H](C(O)O)[C@@H](C)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1.

What is the InChIKey of (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol?

The InChIKey is WTZVWRIZPQDBFQ-YYDDDBEGSA-N. The full InChI is InChI=1S/C50H53Cl2N5O8/c1-30-37(28-64-47-16-45(62-26-35-12-33(18-53-4)20-55-22-35)39(14-43(47)51)24-57-49(32(3)59)50(60)61)8-6-10-41(30)42-11-7-9-38(31(42)2)29-65-48-17-46(40(25-58)15-44(48)52)63-27-36-13-34(19-54-5)21-56-23-36/h6-23,32,49-50,57-61H,24-29H2,1-5H3/b53-18+,54-19+/t32-,49-/m1/s1.

What are the key properties of (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol?

(2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol has a molecular weight of 922.91 g/mol, XLogP of 8.12, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]butane-1,1,3-triol is sourced from PubChem (CID 167073749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).