(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C36H35ClN4O7 — CID 166471457

IUPAC(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3cnn(-c4ccccn4)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H35ClN4O7/c1-23-26(6-5-7-28(23)25-9-10-30-33(15-25)46-13-12-45-30)21-48-32-16-31(27(14-29(32)37)18-39-36(2,22-42)35(43)44)47-20-24-17-40-41(19-24)34-8-3-4-11-38-34/h3-11,14-17,19,39,42H,12-13,18,20-22H2,1-2H3,(H,43,44)/t36-/m0/s1
InChIKeyMHAUJNXTEXRDQW-BHVANESWSA-N
MW671.15 g/mol
LogP5.75
Rot. Bonds13

About (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 166471457) has the molecular formula C36H35ClN4O7 and a molecular weight of 671.15 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID166471457
Molecular FormulaC36H35ClN4O7
Molecular Weight671.15 g/mol
Exact Mass670.22
IUPAC Name(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3cnn(-c4ccccn4)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H35ClN4O7/c1-23-26(6-5-7-28(23)25-9-10-30-33(15-25)46-13-12-45-30)21-48-32-16-31(27(14-29(32)37)18-39-36(2,22-42)35(43)44)47-20-24-17-40-41(19-24)34-8-3-4-11-38-34/h3-11,14-17,19,39,42H,12-13,18,20-22H2,1-2H3,(H,43,44)/t36-/m0/s1
InChIKeyMHAUJNXTEXRDQW-BHVANESWSA-N
XLogP5.75
TPSA137.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 118434914
(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane
CID 144947400
(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166471308
(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166471481
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167310021
2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 134282361
tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid
CID 166471459
(2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434867
(2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118435179
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide
CID 144947302
1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid
CID 166471467
(2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 166471457) is (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cnn(-c4ccccn4)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is MHAUJNXTEXRDQW-BHVANESWSA-N. The full InChI is InChI=1S/C36H35ClN4O7/c1-23-26(6-5-7-28(23)25-9-10-30-33(15-25)46-13-12-45-30)21-48-32-16-31(27(14-29(32)37)18-39-36(2,22-42)35(43)44)47-20-24-17-40-41(19-24)34-8-3-4-11-38-34/h3-11,14-17,19,39,42H,12-13,18,20-22H2,1-2H3,(H,43,44)/t36-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 671.15 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 166471457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).