2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide

C30H33N5O3 — CID 3198148

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccccc2C)cc1
InChIInChI=1S/C30H33N5O3/c1-21-9-3-6-12-25(21)29(30(37)31-23-10-4-5-11-23)34(19-22-15-17-24(38-2)18-16-22)28(36)20-35-27-14-8-7-13-26(27)32-33-35/h3,6-9,12-18,23,29H,4-5,10-11,19-20H2,1-2H3,(H,31,37)
InChIKeyXKHXPIWREJQVDI-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.58
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide (PubChem CID 3198148) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
PubChem CID3198148
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccccc2C)cc1
InChIInChI=1S/C30H33N5O3/c1-21-9-3-6-12-25(21)29(30(37)31-23-10-4-5-11-23)34(19-22-15-17-24(38-2)18-16-22)28(36)20-35-27-14-8-7-13-26(27)32-33-35/h3,6-9,12-18,23,29H,4-5,10-11,19-20H2,1-2H3,(H,31,37)
InChIKeyXKHXPIWREJQVDI-UHFFFAOYSA-N
XLogP4.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
CID 98102901
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102826
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
CID 98102897
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102816
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1155707
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 1155710
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide (CID 3198148) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccccc2C)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide?
The InChIKey is XKHXPIWREJQVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-21-9-3-6-12-25(21)29(30(37)31-23-10-4-5-11-23)34(19-22-15-17-24(38-2)18-16-22)28(36)20-35-27-14-8-7-13-26(27)32-33-35/h3,6-9,12-18,23,29H,4-5,10-11,19-20H2,1-2H3,(H,31,37).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide has a molecular weight of 511.63 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 3198148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).