[2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium

C52H51Cl2N6O10+ — CID 163607665

About [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium

[2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium (PubChem CID 163607665) has the molecular formula C52H51Cl2N6O10+ and a molecular weight of 990.92 g/mol. Its IUPAC name is [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium.

Molecular Properties

• Compound Name: [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium
• PubChem CID: 163607665
• Molecular Formula: C52H51Cl2N6O10+
• Molecular Weight: 990.92 g/mol
• Exact Mass: 989.30
• IUPAC Name: [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium
• SMILES: [H]/[O+]=C(\O)C(NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C(=O)O)C(C)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1)C(C)O
• InChI: InChI=1S/C52H50Cl2N6O10/c1-29-37(27-69-47-15-45(67-25-35-11-33(17-55)19-57-21-35)39(13-43(47)53)23-59-49(31(3)61)51(63)64)7-5-9-41(29)42-10-6-8-38(30(42)2)28-70-48-16-46(68-26-36-12-34(18-56)20-58-22-36)40(14-44(48)54)24-60-50(32(4)62)52(65)66/h5-16,19-22,31-32,49-50,59-62H,23-28H2,1-4H3,(H,63,64)(H,65,66)/p+1
• InChIKey: HDDXLPDKNRMVON-UHFFFAOYSA-O
• XLogP: 7.95
• TPSA: 253.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	990.92
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium?

The IUPAC name of [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium (CID 163607665) is [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium.

What is the SMILES notation for [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium?

The canonical SMILES for [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium is [H]/[O+]=C(\O)C(NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC(C(=O)O)C(C)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1)C(C)O.

What is the InChIKey of [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium?

The InChIKey is HDDXLPDKNRMVON-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H50Cl2N6O10/c1-29-37(27-69-47-15-45(67-25-35-11-33(17-55)19-57-21-35)39(13-43(47)53)23-59-49(31(3)61)51(63)64)7-5-9-41(29)42-10-6-8-38(30(42)2)28-70-48-16-46(68-26-36-12-34(18-56)20-58-22-36)40(14-44(48)54)24-60-50(32(4)62)52(65)66/h5-16,19-22,31-32,49-50,59-62H,23-28H2,1-4H3,(H,63,64)(H,65,66)/p+1.

What are the key properties of [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium?

[2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium has a molecular weight of 990.92 g/mol, XLogP of 7.95, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[3-[3-[[4-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-1,3-dihydroxybutylidene]oxidanium is sourced from PubChem (CID 163607665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).