methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate

C33H32N8O6 — CID 177434929

IUPACmethyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(CNC(=O)c3cc(C)cc(C(=O)NCc4cn(Cc5ccc(C(=O)OC)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C33H32N8O6/c1-21-12-26(30(42)34-15-28-19-40(38-36-28)17-22-4-8-24(9-5-22)32(44)46-2)14-27(13-21)31(43)35-16-29-20-41(39-37-29)18-23-6-10-25(11-7-23)33(45)47-3/h4-14,19-20H,15-18H2,1-3H3,(H,34,42)(H,35,43)
InChIKeyDBAYYZHWXXVCMR-UHFFFAOYSA-N
MW636.67 g/mol
LogP2.71
Rot. Bonds12

About methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate

methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate (PubChem CID 177434929) has the molecular formula C33H32N8O6 and a molecular weight of 636.67 g/mol. Its IUPAC name is methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
PubChem CID177434929
Molecular FormulaC33H32N8O6
Molecular Weight636.67 g/mol
Exact Mass636.24
IUPAC Namemethyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(CNC(=O)c3cc(C)cc(C(=O)NCc4cn(Cc5ccc(C(=O)OC)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C33H32N8O6/c1-21-12-26(30(42)34-15-28-19-40(38-36-28)17-22-4-8-24(9-5-22)32(44)46-2)14-27(13-21)31(43)35-16-29-20-41(39-37-29)18-23-6-10-25(11-7-23)33(45)47-3/h4-14,19-20H,15-18H2,1-3H3,(H,34,42)(H,35,43)
InChIKeyDBAYYZHWXXVCMR-UHFFFAOYSA-N
XLogP2.71
TPSA172.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-amino-N-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778828
4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
CID 114778729
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide
CID 58481677
2-(4-methylphenyl)-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 58120099
N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]-4-methylbenzamide
CID 123131735
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
N-[(1-benzyltriazol-4-yl)methyl]furan-2-carboxamide
CID 102109798
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate (CID 177434929) is methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(CNC(=O)c3cc(C)cc(C(=O)NCc4cn(Cc5ccc(C(=O)OC)cc5)nn4)c3)nn2)cc1.
What is the InChIKey of methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate?
The InChIKey is DBAYYZHWXXVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O6/c1-21-12-26(30(42)34-15-28-19-40(38-36-28)17-22-4-8-24(9-5-22)32(44)46-2)14-27(13-21)31(43)35-16-29-20-41(39-37-29)18-23-6-10-25(11-7-23)33(45)47-3/h4-14,19-20H,15-18H2,1-3H3,(H,34,42)(H,35,43).
What are the key properties of methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate?
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate has a molecular weight of 636.67 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 177434929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).