methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate

C32H33N5O6 — CID 3181702

IUPACmethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C32H33N5O6/c1-42-31(40)22-17-15-21(16-18-22)29(30(39)33-24-10-4-3-5-11-24)37(25-12-8-9-23(19-25)32(41)43-2)28(38)20-36-27-14-7-6-13-26(27)34-35-36/h6-9,12-19,24,29H,3-5,10-11,20H2,1-2H3,(H,33,39)
InChIKeyYOPULRMZBMTQSR-UHFFFAOYSA-N
MW583.65 g/mol
LogP4.23
Rot. Bonds9

About methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate

methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate (PubChem CID 3181702) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
PubChem CID3181702
Molecular FormulaC32H33N5O6
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Namemethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C32H33N5O6/c1-42-31(40)22-17-15-21(16-18-22)29(30(39)33-24-10-4-3-5-11-24)37(25-12-8-9-23(19-25)32(41)43-2)28(38)20-36-27-14-7-6-13-26(27)34-35-36/h6-9,12-19,24,29H,3-5,10-11,20H2,1-2H3,(H,33,39)
InChIKeyYOPULRMZBMTQSR-UHFFFAOYSA-N
XLogP4.23
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate
CID 1167171
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790
methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155788
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184698
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 1152872
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682
ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate
CID 3181747
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155852
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(3,5-dimethoxyphenyl)acetamide
CID 3198192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate (CID 3181702) is methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate?
The InChIKey is YOPULRMZBMTQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-42-31(40)22-17-15-21(16-18-22)29(30(39)33-24-10-4-3-5-11-24)37(25-12-8-9-23(19-25)32(41)43-2)28(38)20-36-27-14-7-6-13-26(27)34-35-36/h6-9,12-19,24,29H,3-5,10-11,20H2,1-2H3,(H,33,39).
What are the key properties of methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate?
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate has a molecular weight of 583.65 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 3181702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).