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

C31H29ClN4O4 — CID 162674815

IUPAC(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(CNc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C31H29ClN4O4/c1-20-24(8-5-9-26(20)23-6-3-2-4-7-23)16-35-28-12-30(40-19-22-10-21(13-33)14-34-15-22)25(11-27(28)32)17-36-29(18-37)31(38)39/h2-12,14-15,29,35-37H,16-19H2,1H3,(H,38,39)/t29-/m1/s1
InChIKeyJSGOICCQMDUGIN-GDLZYMKVSA-N
MW557.05 g/mol
LogP5.31
Rot. Bonds12

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

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 162674815) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID162674815
Molecular FormulaC31H29ClN4O4
Molecular Weight557.05 g/mol
Exact Mass556.19
IUPAC Name(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(CNc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C31H29ClN4O4/c1-20-24(8-5-9-26(20)23-6-3-2-4-7-23)16-35-28-12-30(40-19-22-10-21(13-33)14-34-15-22)25(11-27(28)32)17-36-29(18-37)31(38)39/h2-12,14-15,29,35-37H,16-19H2,1H3,(H,38,39)/t29-/m1/s1
InChIKeyJSGOICCQMDUGIN-GDLZYMKVSA-N
XLogP5.31
TPSA127.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (CID 162674815) is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]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-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(CNc2cc(OCc3cncc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is JSGOICCQMDUGIN-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c1-20-24(8-5-9-26(20)23-6-3-2-4-7-23)16-35-28-12-30(40-19-22-10-21(13-33)14-34-15-22)25(11-27(28)32)17-36-29(18-37)31(38)39/h2-12,14-15,29,35-37H,16-19H2,1H3,(H,38,39)/t29-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 557.05 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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-phenylphenyl)methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 162674815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).