(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

C28H35N5O4 — CID 1153079

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@@H](c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C28H35N5O4/c34-24-16-15-19(17-25(24)35)27(28(37)29-20-9-3-1-4-10-20)33(21-11-5-2-6-12-21)26(36)18-32-23-14-8-7-13-22(23)30-31-32/h7-8,13-17,20-21,27,34-35H,1-6,9-12,18H2,(H,29,37)/t27-/m1/s1
InChIKeyAHPPDAWTVMEXJJ-HHHXNRCGSA-N
MW505.62 g/mol
LogP4.19
Rot. Bonds7

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 1153079) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
PubChem CID1153079
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@@H](c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C28H35N5O4/c34-24-16-15-19(17-25(24)35)27(28(37)29-20-9-3-1-4-10-20)33(21-11-5-2-6-12-21)26(36)18-32-23-14-8-7-13-22(23)30-31-32/h7-8,13-17,20-21,27,34-35H,1-6,9-12,18H2,(H,29,37)/t27-/m1/s1
InChIKeyAHPPDAWTVMEXJJ-HHHXNRCGSA-N
XLogP4.19
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178314
2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178316
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 1153056
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 1152963
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178326
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-piperidin-1-ylsulfonylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 98090376
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-piperidin-1-ylsulfonylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 98090375
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]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
CID 3181702
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184698

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (CID 1153079) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is O=C(NC1CCCCC1)[C@@H](c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?
The InChIKey is AHPPDAWTVMEXJJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H35N5O4/c34-24-16-15-19(17-25(24)35)27(28(37)29-20-9-3-1-4-10-20)33(21-11-5-2-6-12-21)26(36)18-32-23-14-8-7-13-22(23)30-31-32/h7-8,13-17,20-21,27,34-35H,1-6,9-12,18H2,(H,29,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 505.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 1153079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).