2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

C31H33N5O6 — CID 3181796

IUPAC2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1O
InChIInChI=1S/C31H33N5O6/c1-40-26-14-12-21(16-25(26)37)30(31(39)32-22-7-3-2-4-8-22)35(17-20-11-13-27-28(15-20)42-19-41-27)29(38)18-36-24-10-6-5-9-23(24)33-34-36/h5-6,9-16,22,30,37H,2-4,7-8,17-19H2,1H3,(H,32,39)
InChIKeyMWNYNUAOSOKWSE-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.09
Rot. Bonds9

About 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (PubChem CID 3181796) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
PubChem CID3181796
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1O
InChIInChI=1S/C31H33N5O6/c1-40-26-14-12-21(16-25(26)37)30(31(39)32-22-7-3-2-4-8-22)35(17-20-11-13-27-28(15-20)42-19-41-27)29(38)18-36-24-10-6-5-9-23(24)33-34-36/h5-6,9-16,22,30,37H,2-4,7-8,17-19H2,1H3,(H,32,39)
InChIKeyMWNYNUAOSOKWSE-UHFFFAOYSA-N
XLogP4.09
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167221
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181802
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 3181682
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 25451615
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155889
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155842
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 98102459
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155871
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099018
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98102994

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (CID 3181796) is 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1O.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The InChIKey is MWNYNUAOSOKWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-40-26-14-12-21(16-25(26)37)30(31(39)32-22-7-3-2-4-8-22)35(17-20-11-13-27-28(15-20)42-19-41-27)29(38)18-36-24-10-6-5-9-23(24)33-34-36/h5-6,9-16,22,30,37H,2-4,7-8,17-19H2,1H3,(H,32,39).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide has a molecular weight of 571.63 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is sourced from PubChem (CID 3181796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).