2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C46H49ClN4O5 — CID 174995300

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 174995300) has the molecular formula C46H49ClN4O5 and a molecular weight of 773.37 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-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-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 174995300
• Molecular Formula: C46H49ClN4O5
• Molecular Weight: 773.37 g/mol
• Exact Mass: 772.34
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)(c2ccc3c(c2)CCC3N2CC(C)C2)C1C
• InChI: InChI=1S/C46H49ClN4O5/c1-29-24-51(25-29)41-14-11-34-17-36(12-13-39(34)41)46(15-7-10-38(31(46)3)37-9-6-5-8-30(37)2)28-56-43-19-42(55-26-33-16-32(20-48)21-49-22-33)35(18-40(43)47)23-50-45(4,27-52)44(53)54/h5-10,12-13,15-19,21-22,29,31,41,50,52H,11,14,23-28H2,1-4H3,(H,53,54)
• InChIKey: LWBZBGMMPRCXAU-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 127.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.37
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-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-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 174995300) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-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-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-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-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)(c2ccc3c(c2)CCC3N2CC(C)C2)C1C.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is LWBZBGMMPRCXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClN4O5/c1-29-24-51(25-29)41-14-11-34-17-36(12-13-39(34)41)46(15-7-10-38(31(46)3)37-9-6-5-8-30(37)2)28-56-43-19-42(55-26-33-16-32(20-48)21-49-22-33)35(18-40(43)47)23-50-45(4,27-52)44(53)54/h5-10,12-13,15-19,21-22,29,31,41,50,52H,11,14,23-28H2,1-4H3,(H,53,54).

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 773.37 g/mol, XLogP of 7.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6-methyl-1-[1-(3-methylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 174995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).