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

C39H38Cl3N7O9 — CID 175138891

IUPAC2-[[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
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCn5cc(CNC(CO)C(=O)O)nn5)c4Cl)c3Cl)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C39H38Cl3N7O9/c40-30-11-26(16-45-31(19-50)38(52)53)34(57-21-24-10-23(13-43)14-44-15-24)12-35(30)58-22-25-4-1-5-28(36(25)41)29-6-2-7-33(37(29)42)56-9-3-8-49-18-27(47-48-49)17-46-32(20-51)39(54)55/h1-2,4-7,10-12,14-15,18,31-32,45-46,50-51H,3,8-9,16-17,19-22H2,(H,52,53)(H,54,55)
InChIKeyUCAOFEMFDODGLV-UHFFFAOYSA-N
MW855.13 g/mol
LogP4.87
Rot. Bonds22

About 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

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 (PubChem CID 175138891) has the molecular formula C39H38Cl3N7O9 and a molecular weight of 855.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID175138891
Molecular FormulaC39H38Cl3N7O9
Molecular Weight855.13 g/mol
Exact Mass853.18
IUPAC Name2-[[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
SMILESN#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCn5cc(CNC(CO)C(=O)O)nn5)c4Cl)c3Cl)c(Cl)cc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C39H38Cl3N7O9/c40-30-11-26(16-45-31(19-50)38(52)53)34(57-21-24-10-23(13-43)14-44-15-24)12-35(30)58-22-25-4-1-5-28(36(25)41)29-6-2-7-33(37(29)42)56-9-3-8-49-18-27(47-48-49)17-46-32(20-51)39(54)55/h1-2,4-7,10-12,14-15,18,31-32,45-46,50-51H,3,8-9,16-17,19-22H2,(H,52,53)(H,54,55)
InChIKeyUCAOFEMFDODGLV-UHFFFAOYSA-N
XLogP4.87
TPSA234.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.13
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

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
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-[[5-chloro-4-[[2-chloro-3-[1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175572126
(2R)-2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129020349
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)-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
(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
5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019956
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
3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 129031346
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020595
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678

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-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]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-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175138891) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(OCCCn5cc(CNC(CO)C(=O)O)nn5)c4Cl)c3Cl)c(Cl)cc2CNC(CO)C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is UCAOFEMFDODGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl3N7O9/c40-30-11-26(16-45-31(19-50)38(52)53)34(57-21-24-10-23(13-43)14-44-15-24)12-35(30)58-22-25-4-1-5-28(36(25)41)29-6-2-7-33(37(29)42)56-9-3-8-49-18-27(47-48-49)17-46-32(20-51)39(54)55/h1-2,4-7,10-12,14-15,18,31-32,45-46,50-51H,3,8-9,16-17,19-22H2,(H,52,53)(H,54,55).
What are the key properties of 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?
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 has a molecular weight of 855.13 g/mol, XLogP of 4.87, 22 rotatable bonds, 6 hydrogen bond donors, and 14 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-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175138891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).