(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

C31H33N5O6 — CID 1155889

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C31H33N5O6/c1-40-26-13-11-20(17-25(26)37)30(31(39)32-21-7-3-2-4-8-21)36(22-12-14-27-28(18-22)42-16-15-41-27)29(38)19-35-24-10-6-5-9-23(24)33-34-35/h5-6,9-14,17-18,21,30,37H,2-4,7-8,15-16,19H2,1H3,(H,32,39)/t30-/m0/s1
InChIKeyISRHSWSEEXITMU-PMERELPUSA-N
MW571.63 g/mol
LogP4.14
Rot. Bonds8

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide (PubChem CID 1155889) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
PubChem CID1155889
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C31H33N5O6/c1-40-26-13-11-20(17-25(26)37)30(31(39)32-21-7-3-2-4-8-21)36(22-12-14-27-28(18-22)42-16-15-41-27)29(38)19-35-24-10-6-5-9-23(24)33-34-35/h5-6,9-14,17-18,21,30,37H,2-4,7-8,15-16,19H2,1H3,(H,32,39)/t30-/m0/s1
InChIKeyISRHSWSEEXITMU-PMERELPUSA-N
XLogP4.14
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155842
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide
CID 1155824
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167192
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181796
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155844
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155852
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 99662985
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 3181744
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The IUPAC name of (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) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1O.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
The InChIKey is ISRHSWSEEXITMU-PMERELPUSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-40-26-13-11-20(17-25(26)37)30(31(39)32-21-7-3-2-4-8-21)36(22-12-14-27-28(18-22)42-16-15-41-27)29(38)19-35-24-10-6-5-9-23(24)33-34-35/h5-6,9-14,17-18,21,30,37H,2-4,7-8,15-16,19H2,1H3,(H,32,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide has a molecular weight of 571.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide is sourced from PubChem (CID 1155889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).