(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide

C28H31N5O3 — CID 25456337

IUPAC(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C28H31N5O3/c1-20(2)16-17-29-28(35)27(21-10-5-4-6-11-21)33(22-12-9-13-23(18-22)36-3)26(34)19-32-25-15-8-7-14-24(25)30-31-32/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,29,35)/t27-/m1/s1
InChIKeyVZUSEYILMAXLHQ-HHHXNRCGSA-N
MW485.59 g/mol
LogP4.38
Rot. Bonds10

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 25456337) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
PubChem CID25456337
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C28H31N5O3/c1-20(2)16-17-29-28(35)27(21-10-5-4-6-11-21)33(22-12-9-13-23(18-22)36-3)26(34)19-32-25-15-8-7-14-24(25)30-31-32/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,29,35)/t27-/m1/s1
InChIKeyVZUSEYILMAXLHQ-HHHXNRCGSA-N
XLogP4.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455532
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198449
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103013
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198476
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456296
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(5-methylfuran-2-yl)acetamide
CID 3198649
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195314
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195315
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 3197800
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide (CID 25456337) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)c1.
What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide?
The InChIKey is VZUSEYILMAXLHQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-20(2)16-17-29-28(35)27(21-10-5-4-6-11-21)33(22-12-9-13-23(18-22)36-3)26(34)19-32-25-15-8-7-14-24(25)30-31-32/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,29,35)/t27-/m1/s1.
What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide?
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 485.59 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 25456337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).