(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C36H33ClN4O7 — CID 175876754

IUPAC(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2noc(CO)n2)c1C
InChIInChI=1S/C36H33ClN4O7/c1-21-25(8-4-9-27(21)28-10-5-11-29(22(28)2)35-40-34(18-43)48-41-35)20-47-33-14-32(46-19-24-7-3-6-23(12-24)15-38)26(13-30(33)37)16-39-31(17-42)36(44)45/h3-14,31,39,42-43H,16-20H2,1-2H3,(H,44,45)/t31-/m1/s1
InChIKeyISLQDBUWBFWZQI-WJOKGBTCSA-N
MW669.13 g/mol
LogP5.73
Rot. Bonds14

About (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175876754) has the molecular formula C36H33ClN4O7 and a molecular weight of 669.13 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID175876754
Molecular FormulaC36H33ClN4O7
Molecular Weight669.13 g/mol
Exact Mass668.20
IUPAC Name(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2noc(CO)n2)c1C
InChIInChI=1S/C36H33ClN4O7/c1-21-25(8-4-9-27(21)28-10-5-11-29(22(28)2)35-40-34(18-43)48-41-35)20-47-33-14-32(46-19-24-7-3-6-23(12-24)15-38)26(13-30(33)37)16-39-31(17-42)36(44)45/h3-14,31,39,42-43H,16-20H2,1-2H3,(H,44,45)/t31-/m1/s1
InChIKeyISLQDBUWBFWZQI-WJOKGBTCSA-N
XLogP5.73
TPSA170.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.13
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156787051
(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
CID 134299019
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 118434702
2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 167160289
(2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]ethyl]-4-hydroxybutanoic acid
CID 157477963
2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434828
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757
(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434769
2-[[4-[[3-[3-[[4-[[(1-carboxy-2-phenylethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-phenylpropanoic acid
CID 134299202
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 118434673
(2S)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methanimidoyl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 142298861

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175876754) is (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2noc(CO)n2)c1C.
What is the InChIKey of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is ISLQDBUWBFWZQI-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H33ClN4O7/c1-21-25(8-4-9-27(21)28-10-5-11-29(22(28)2)35-40-34(18-43)48-41-35)20-47-33-14-32(46-19-24-7-3-6-23(12-24)15-38)26(13-30(33)37)16-39-31(17-42)36(44)45/h3-14,31,39,42-43H,16-20H2,1-2H3,(H,44,45)/t31-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 669.13 g/mol, XLogP of 5.73, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175876754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).