(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide

C29H31N5O3 — CID 25456296

IUPAC(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
SMILESCC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C29H31N5O3/c1-20(2)16-17-30-29(37)28(22-10-5-4-6-11-22)34(24-13-9-12-23(18-24)21(3)35)27(36)19-33-26-15-8-7-14-25(26)31-32-33/h4-15,18,20,28H,16-17,19H2,1-3H3,(H,30,37)/t28-/m0/s1
InChIKeySMVFUYSWVYVPPA-NDEPHWFRSA-N
MW497.60 g/mol
LogP4.57
Rot. Bonds10

About (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide

(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 25456296) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
PubChem CID25456296
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
SMILESCC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C29H31N5O3/c1-20(2)16-17-30-29(37)28(22-10-5-4-6-11-22)34(24-13-9-12-23(18-24)21(3)35)27(36)19-33-26-15-8-7-14-25(26)31-32-33/h4-15,18,20,28H,16-17,19H2,1-3H3,(H,30,37)/t28-/m0/s1
InChIKeySMVFUYSWVYVPPA-NDEPHWFRSA-N
XLogP4.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456337
(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455892
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212175
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
(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-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
CID 3198558
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195296
(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-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195348
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]amino]benzoate
CID 3198563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide (CID 25456296) is (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide is CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1.
What is the InChIKey of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide?
The InChIKey is SMVFUYSWVYVPPA-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-20(2)16-17-30-29(37)28(22-10-5-4-6-11-22)34(24-13-9-12-23(18-24)21(3)35)27(36)19-33-26-15-8-7-14-25(26)31-32-33/h4-15,18,20,28H,16-17,19H2,1-3H3,(H,30,37)/t28-/m0/s1.
What are the key properties of (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide?
(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 497.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 25456296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).