2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C42H46ClN5O7 — CID 139501777

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 139501777) has the molecular formula C42H46ClN5O7 and a molecular weight of 768.31 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 139501777
• Molecular Formula: C42H46ClN5O7
• Molecular Weight: 768.31 g/mol
• Exact Mass: 767.31
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCC(=O)N3)C2)c1C
• InChI: InChI=1S/C42H46ClN5O7/c1-27-31(6-3-7-33(27)34-8-4-9-37(28(34)2)53-15-5-13-48-14-12-42(26-48)11-10-40(50)47-42)25-55-39-18-38(54-24-30-16-29(19-44)20-45-21-30)32(17-35(39)43)22-46-36(23-49)41(51)52/h3-4,6-9,16-18,20-21,36,46,49H,5,10-15,22-26H2,1-2H3,(H,47,50)(H,51,52)
• InChIKey: VVHSDEWRLUYRJU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 166.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.31
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 139501777) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCC(=O)N3)C2)c1C.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is VVHSDEWRLUYRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN5O7/c1-27-31(6-3-7-33(27)34-8-4-9-37(28(34)2)53-15-5-13-48-14-12-42(26-48)11-10-40(50)47-42)25-55-39-18-38(54-24-30-16-29(19-44)20-45-21-30)32(17-35(39)43)22-46-36(23-49)41(51)52/h3-4,6-9,16-18,20-21,36,46,49H,5,10-15,22-26H2,1-2H3,(H,47,50)(H,51,52).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 768.31 g/mol, XLogP of 5.71, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 139501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).