2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

C35H42ClN5O9 — CID 174188564

IUPAC2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(OCc2cccc(-c3cccc(OCCCn4cc(CNC(CO)C(=O)O)nn4)c3C)c2C)c(Cl)cc1CNC(CO)C(=O)O
InChIInChI=1S/C35H42ClN5O9/c1-21-23(20-50-33-14-32(48-3)24(13-28(33)36)15-37-29(18-42)34(44)45)7-4-8-26(21)27-9-5-10-31(22(27)2)49-12-6-11-41-17-25(39-40-41)16-38-30(19-43)35(46)47/h4-5,7-10,13-14,17,29-30,37-38,42-43H,6,11-12,15-16,18-20H2,1-3H3,(H,44,45)(H,46,47)
InChIKeyQVMNARBXEGMSCU-UHFFFAOYSA-N
MW712.20 g/mol
LogP3.34
Rot. Bonds20

About 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 174188564) has the molecular formula C35H42ClN5O9 and a molecular weight of 712.20 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID174188564
Molecular FormulaC35H42ClN5O9
Molecular Weight712.20 g/mol
Exact Mass711.27
IUPAC Name2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(OCc2cccc(-c3cccc(OCCCn4cc(CNC(CO)C(=O)O)nn4)c3C)c2C)c(Cl)cc1CNC(CO)C(=O)O
InChIInChI=1S/C35H42ClN5O9/c1-21-23(20-50-33-14-32(48-3)24(13-28(33)36)15-37-29(18-42)34(44)45)7-4-8-26(21)27-9-5-10-31(22(27)2)49-12-6-11-41-17-25(39-40-41)16-38-30(19-43)35(46)47/h4-5,7-10,13-14,17,29-30,37-38,42-43H,6,11-12,15-16,18-20H2,1-3H3,(H,44,45)(H,46,47)
InChIKeyQVMNARBXEGMSCU-UHFFFAOYSA-N
XLogP3.34
TPSA197.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.20
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid
CID 175144375
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175138891
1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020118
1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020176
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(3-hydroxypropoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471356
1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid
CID 145296168
2-[[5-chloro-4-[[3-[2-cyano-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 155050947
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
CID 134299003
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 139501777
(2S)-4-[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-2-(hydroxymethyl)butanoic acid;sulfane
CID 161386219
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471352
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 174188564) is 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COc1cc(OCc2cccc(-c3cccc(OCCCn4cc(CNC(CO)C(=O)O)nn4)c3C)c2C)c(Cl)cc1CNC(CO)C(=O)O.
What is the InChIKey of 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is QVMNARBXEGMSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O9/c1-21-23(20-50-33-14-32(48-3)24(13-28(33)36)15-37-29(18-42)34(44)45)7-4-8-26(21)27-9-5-10-31(22(27)2)49-12-6-11-41-17-25(39-40-41)16-38-30(19-43)35(46)47/h4-5,7-10,13-14,17,29-30,37-38,42-43H,6,11-12,15-16,18-20H2,1-3H3,(H,44,45)(H,46,47).
What are the key properties of 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 712.20 g/mol, XLogP of 3.34, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 174188564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).