2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C41H50ClN4O7+ — CID 175341164

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175341164) has the molecular formula C41H50ClN4O7+ and a molecular weight of 746.33 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175341164
• Molecular Formula: C41H50ClN4O7+
• Molecular Weight: 746.33 g/mol
• Exact Mass: 745.34
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(OC[C@@]2(OCCC[N+]3(C)CCOCC3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C41H49ClN4O7/c1-39(2)34(32-10-6-5-7-11-32)12-8-13-41(39,53-17-9-14-46(4)15-18-50-19-16-46)29-52-37-22-36(51-27-31-20-30(23-43)24-44-25-31)33(21-35(37)42)26-45-40(3,28-47)38(48)49/h5-8,10-13,20-22,24-25,45,47H,9,14-19,26-29H2,1-4H3/p+1/t40?,41-/m0/s1
• InChIKey: BSIZXPBDPQIYNG-ABUZLUSGSA-O
• XLogP: 5.79
• TPSA: 143.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.33
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175341164) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(OC[C@@]2(OCCC[N+]3(C)CCOCC3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is BSIZXPBDPQIYNG-ABUZLUSGSA-O. The full InChI is InChI=1S/C41H49ClN4O7/c1-39(2)34(32-10-6-5-7-11-32)12-8-13-41(39,53-17-9-14-46(4)15-18-50-19-16-46)29-52-37-22-36(51-27-31-20-30(23-43)24-44-25-31)33(21-35(37)42)26-45-40(3,28-47)38(48)49/h5-8,10-13,20-22,24-25,45,47H,9,14-19,26-29H2,1-4H3/p+1/t40?,41-/m0/s1.

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 746.33 g/mol, XLogP of 5.79, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175341164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).