2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde

C48H49N7O8 — CID 158206703

IUPAC2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde
SMILESCOc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCCc3nn(-c4ccccc4)nc3C)c2)cc1.Cc1nn(-c2ccccc2)nc1CCCOc1cccc(C=O)c1
InChIInChI=1S/C29H30N4O6.C19H19N3O2/c1-21-27(31-33(30-21)23-9-4-3-5-10-23)12-7-17-38-26-11-6-8-22(18-26)19-32(20-28(34)35)29(36)39-25-15-13-24(37-2)14-16-25;1-15-19(21-22(20-15)17-8-3-2-4-9-17)11-6-12-24-18-10-5-7-16(13-18)14-23/h3-6,8-11,13-16,18H,7,12,17,19-20H2,1-2H3,(H,34,35);2-5,7-10,13-14H,6,11-12H2,1H3
InChIKeyGBOUSRABJLPGDN-UHFFFAOYSA-N
MW851.96 g/mol
LogP8.08
Rot. Bonds19

About 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde

2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde (PubChem CID 158206703) has the molecular formula C48H49N7O8 and a molecular weight of 851.96 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde
PubChem CID158206703
Molecular FormulaC48H49N7O8
Molecular Weight851.96 g/mol
Exact Mass851.36
IUPAC Name2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde
SMILESCOc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCCc3nn(-c4ccccc4)nc3C)c2)cc1.Cc1nn(-c2ccccc2)nc1CCCOc1cccc(C=O)c1
InChIInChI=1S/C29H30N4O6.C19H19N3O2/c1-21-27(31-33(30-21)23-9-4-3-5-10-23)12-7-17-38-26-11-6-8-22(18-26)19-32(20-28(34)35)29(36)39-25-15-13-24(37-2)14-16-25;1-15-19(21-22(20-15)17-8-3-2-4-9-17)11-6-12-24-18-10-5-7-16(13-18)14-23/h3-6,8-11,13-16,18H,7,12,17,19-20H2,1-2H3,(H,34,35);2-5,7-10,13-14H,6,11-12H2,1H3
InChIKeyGBOUSRABJLPGDN-UHFFFAOYSA-N
XLogP8.08
TPSA173.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.96
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenoxy)carbonyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 10345943
2-[benzoyl-[[3-[(5-methyl-2-phenyltriazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 20770904
2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole
CID 159797295
2-[(3,4-dimethylphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087558
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
CID 22087545
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
2-[(3-cyclopropyloxyphenoxy)carbonyl-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 20604918
2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087645
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 22087629
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(4-fluorophenyl)methoxycarbonyl]amino]acetic acid
CID 20604896
2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 22087620

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde?
The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde (CID 158206703) is 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde.
What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde?
The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde is COc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCCc3nn(-c4ccccc4)nc3C)c2)cc1.Cc1nn(-c2ccccc2)nc1CCCOc1cccc(C=O)c1.
What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde?
The InChIKey is GBOUSRABJLPGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6.C19H19N3O2/c1-21-27(31-33(30-21)23-9-4-3-5-10-23)12-7-17-38-26-11-6-8-22(18-26)19-32(20-28(34)35)29(36)39-25-15-13-24(37-2)14-16-25;1-15-19(21-22(20-15)17-8-3-2-4-9-17)11-6-12-24-18-10-5-7-16(13-18)14-23/h3-6,8-11,13-16,18H,7,12,17,19-20H2,1-2H3,(H,34,35);2-5,7-10,13-14H,6,11-12H2,1H3.
What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde?
2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde has a molecular weight of 851.96 g/mol, XLogP of 8.08, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;3-[3-(5-methyl-2-phenyltriazol-4-yl)propoxy]benzaldehyde is sourced from PubChem (CID 158206703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).