(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C33H28ClN5O5 — CID 138748890

IUPAC(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2nccnc2c1
InChIInChI=1S/C33H28ClN5O5/c1-20-24(3-2-4-26(20)23-5-6-28-29(11-23)38-8-7-37-28)19-44-32-12-31(43-18-22-9-21(13-35)14-36-15-22)25(10-27(32)34)16-39-30(17-40)33(41)42/h2-12,14-15,30,39-40H,16-19H2,1H3,(H,41,42)/t30-/m1/s1
InChIKeyBAOXXDDWRGRVSM-SSEXGKCCSA-N
MW610.07 g/mol
LogP5.22
Rot. Bonds12

About (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 138748890) has the molecular formula C33H28ClN5O5 and a molecular weight of 610.07 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID138748890
Molecular FormulaC33H28ClN5O5
Molecular Weight610.07 g/mol
Exact Mass609.18
IUPAC Name(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2nccnc2c1
InChIInChI=1S/C33H28ClN5O5/c1-20-24(3-2-4-26(20)23-5-6-28-29(11-23)38-8-7-37-28)19-44-32-12-31(43-18-22-9-21(13-35)14-36-15-22)25(10-27(32)34)16-39-30(17-40)33(41)42/h2-12,14-15,30,39-40H,16-19H2,1H3,(H,41,42)/t30-/m1/s1
InChIKeyBAOXXDDWRGRVSM-SSEXGKCCSA-N
XLogP5.22
TPSA150.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic 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-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 138748890) is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2nccnc2c1.
What is the InChIKey of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is BAOXXDDWRGRVSM-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H28ClN5O5/c1-20-24(3-2-4-26(20)23-5-6-28-29(11-23)38-8-7-37-28)19-44-32-12-31(43-18-22-9-21(13-35)14-36-15-22)25(10-27(32)34)16-39-30(17-40)33(41)42/h2-12,14-15,30,39-40H,16-19H2,1H3,(H,41,42)/t30-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 610.07 g/mol, XLogP of 5.22, 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-6-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 138748890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).