(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C29H33N5O3 — CID 25455532

IUPAC(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)c1
InChIInChI=1S/C29H33N5O3/c1-20(2)16-17-30-29(36)28(22-14-12-21(3)13-15-22)34(23-8-7-9-24(18-23)37-4)27(35)19-33-26-11-6-5-10-25(26)31-32-33/h5-15,18,20,28H,16-17,19H2,1-4H3,(H,30,36)/t28-/m1/s1
InChIKeyHVEJGKIDWLCZGS-MUUNZHRXSA-N
MW499.62 g/mol
LogP4.69
Rot. Bonds10

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 25455532) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
PubChem CID25455532
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)c1
InChIInChI=1S/C29H33N5O3/c1-20(2)16-17-30-29(36)28(22-14-12-21(3)13-15-22)34(23-8-7-9-24(18-23)37-4)27(35)19-33-26-11-6-5-10-25(26)31-32-33/h5-15,18,20,28H,16-17,19H2,1-4H3,(H,30,36)/t28-/m1/s1
InChIKeyHVEJGKIDWLCZGS-MUUNZHRXSA-N
XLogP4.69
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.69
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-phenylacetamide
CID 25456337
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198449
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]-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
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 98103013
(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
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]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455503
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195296

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 25455532) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)c1.
What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The InChIKey is HVEJGKIDWLCZGS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20(2)16-17-30-29(36)28(22-14-12-21(3)13-15-22)34(23-8-7-9-24(18-23)37-4)27(35)19-33-26-11-6-5-10-25(26)31-32-33/h5-15,18,20,28H,16-17,19H2,1-4H3,(H,30,36)/t28-/m1/s1.
What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 499.62 g/mol, XLogP of 4.69, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 25455532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).