methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate

C30H33N5O5 — CID 98101325

IUPACmethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H33N5O5/c1-6-30(2,3)31-28(37)27(20-13-17-23(39-4)18-14-20)35(22-15-11-21(12-16-22)29(38)40-5)26(36)19-34-25-10-8-7-9-24(25)32-33-34/h7-18,27H,6,19H2,1-5H3,(H,31,37)/t27-/m1/s1
InChIKeyXIWJMYLPXMWPRE-HHHXNRCGSA-N
MW543.62 g/mol
LogP4.31
Rot. Bonds10

About methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate (PubChem CID 98101325) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
PubChem CID98101325
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
SMILESCCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H33N5O5/c1-6-30(2,3)31-28(37)27(20-13-17-23(39-4)18-14-20)35(22-15-11-21(12-16-22)29(38)40-5)26(36)19-34-25-10-8-7-9-24(25)32-33-34/h7-18,27H,6,19H2,1-5H3,(H,31,37)/t27-/m1/s1
InChIKeyXIWJMYLPXMWPRE-HHHXNRCGSA-N
XLogP4.31
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101332
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196298
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195986
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196249
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195945
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195951
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(furan-2-yl)acetamide
CID 3181874
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196245
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate (CID 98101325) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate is CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is XIWJMYLPXMWPRE-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-30(2,3)31-28(37)27(20-13-17-23(39-4)18-14-20)35(22-15-11-21(12-16-22)29(38)40-5)26(36)19-34-25-10-8-7-9-24(25)32-33-34/h7-18,27H,6,19H2,1-5H3,(H,31,37)/t27-/m1/s1.
What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 543.62 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 98101325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).