(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C34H30ClN5O5 — CID 138748934

IUPAC(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
InChIInChI=1S/C34H30ClN5O5/c1-21-24(6-5-7-26(21)30-17-38-28-8-3-4-9-29(28)40-30)19-45-32-12-31(44-18-23-10-22(13-36)14-37-15-23)25(11-27(32)35)16-39-34(2,20-41)33(42)43/h3-12,14-15,17,39,41H,16,18-20H2,1-2H3,(H,42,43)/t34-/m1/s1
InChIKeyKJGBSKXWCFJEDI-UUWRZZSWSA-N
MW624.10 g/mol
LogP5.61
Rot. Bonds12

About (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138748934) has the molecular formula C34H30ClN5O5 and a molecular weight of 624.10 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID138748934
Molecular FormulaC34H30ClN5O5
Molecular Weight624.10 g/mol
Exact Mass623.19
IUPAC Name(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
InChIInChI=1S/C34H30ClN5O5/c1-21-24(6-5-7-26(21)30-17-38-28-8-3-4-9-29(28)40-30)19-45-32-12-31(44-18-23-10-22(13-36)14-37-15-23)25(11-27(32)35)16-39-34(2,20-41)33(42)43/h3-12,14-15,17,39,41H,16,18-20H2,1-2H3,(H,42,43)/t34-/m1/s1
InChIKeyKJGBSKXWCFJEDI-UUWRZZSWSA-N
XLogP5.61
TPSA150.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.10
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138748934) is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1.
What is the InChIKey of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is KJGBSKXWCFJEDI-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H30ClN5O5/c1-21-24(6-5-7-26(21)30-17-38-28-8-3-4-9-29(28)40-30)19-45-32-12-31(44-18-23-10-22(13-36)14-37-15-23)25(11-27(32)35)16-39-34(2,20-41)33(42)43/h3-12,14-15,17,39,41H,16,18-20H2,1-2H3,(H,42,43)/t34-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 624.10 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138748934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).