(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide

C30H35N5O2 — CID 25456061

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
SMILESCc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C30H35N5O2/c1-22(2)16-18-31-30(37)29(25-12-5-4-6-13-25)34(19-17-24-11-9-10-23(3)20-24)28(36)21-35-27-15-8-7-14-26(27)32-33-35/h4-15,20,22,29H,16-19,21H2,1-3H3,(H,31,37)/t29-/m0/s1
InChIKeyRCYUGAOGSUKFNN-LJAQVGFWSA-N
MW497.64 g/mol
LogP4.71
Rot. Bonds11

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 25456061) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
PubChem CID25456061
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
SMILESCc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1
InChIInChI=1S/C30H35N5O2/c1-22(2)16-18-31-30(37)29(25-12-5-4-6-13-25)34(19-17-24-11-9-10-23(3)20-24)28(36)21-35-27-15-8-7-14-26(27)32-33-35/h4-15,20,22,29H,16-19,21H2,1-3H3,(H,31,37)/t29-/m0/s1
InChIKeyRCYUGAOGSUKFNN-LJAQVGFWSA-N
XLogP4.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455728
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195282
2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)-2-phenylacetamide
CID 25456178
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-tert-butyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98091720
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 98103254
(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456296
methyl 4-[(1R)-1-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98091716
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455336
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 25456337
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide (CID 25456061) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide is Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
The InChIKey is RCYUGAOGSUKFNN-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-22(2)16-18-31-30(37)29(25-12-5-4-6-13-25)34(19-17-24-11-9-10-23(3)20-24)28(36)21-35-27-15-8-7-14-26(27)32-33-35/h4-15,20,22,29H,16-19,21H2,1-3H3,(H,31,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 497.64 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 25456061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).