2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid

C54H52Cl2N4O12 — CID 146299995

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 146299995) has the molecular formula C54H52Cl2N4O12 and a molecular weight of 1019.93 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 146299995
• Molecular Formula: C54H52Cl2N4O12
• Molecular Weight: 1019.93 g/mol
• Exact Mass: 1018.30
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cc4ccncc4o3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cc4ccncc4o3)c(CNC(CCO)C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C54H52Cl2N4O12/c1-31-35(27-67-49-21-47(69-29-39-17-33-9-13-57-25-51(33)71-39)37(19-43(49)55)23-59-45(11-15-61)53(63)64)5-3-7-41(31)42-8-4-6-36(32(42)2)28-68-50-22-48(70-30-40-18-34-10-14-58-26-52(34)72-40)38(20-44(50)56)24-60-46(12-16-62)54(65)66/h3-10,13-14,17-22,25-26,45-46,59-62H,11-12,15-16,23-24,27-30H2,1-2H3,(H,63,64)(H,65,66)
• InChIKey: VSRRRWNJEPPYOP-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 228.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.93
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid (CID 146299995) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cc4ccncc4o3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cc4ccncc4o3)c(CNC(CCO)C(=O)O)cc2Cl)c1C.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is VSRRRWNJEPPYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52Cl2N4O12/c1-31-35(27-67-49-21-47(69-29-39-17-33-9-13-57-25-51(33)71-39)37(19-43(49)55)23-59-45(11-15-61)53(63)64)5-3-7-41(31)42-8-4-6-36(32(42)2)28-68-50-22-48(70-30-40-18-34-10-14-58-26-52(34)72-40)38(20-44(50)56)24-60-46(12-16-62)54(65)66/h3-10,13-14,17-22,25-26,45-46,59-62H,11-12,15-16,23-24,27-30H2,1-2H3,(H,63,64)(H,65,66).

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 1019.93 g/mol, XLogP of 9.73, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(furo[2,3-c]pyridin-2-ylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(furo[2,3-c]pyridin-2-ylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 146299995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).