N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide

C34H32N6O4 — CID 155924292

IUPACN-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C34H32N6O4/c1-39(26-17-19-27(44-2)20-18-26)34(43)30(21-24-11-5-3-6-12-24)35-32(41)23-40-22-31(37-38-40)28-15-9-10-16-29(28)36-33(42)25-13-7-4-8-14-25/h3-20,22,30H,21,23H2,1-2H3,(H,35,41)(H,36,42)/t30-/m0/s1
InChIKeyFNRUOEXNWSZVFC-PMERELPUSA-N
MW588.67 g/mol
LogP4.60
Rot. Bonds11

About N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide

N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (PubChem CID 155924292) has the molecular formula C34H32N6O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
PubChem CID155924292
Molecular FormulaC34H32N6O4
Molecular Weight588.67 g/mol
Exact Mass588.25
IUPAC NameN-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccccc3)nn2)cc1
InChIInChI=1S/C34H32N6O4/c1-39(26-17-19-27(44-2)20-18-26)34(43)30(21-24-11-5-3-6-12-24)35-32(41)23-40-22-31(37-38-40)28-15-9-10-16-29(28)36-33(42)25-13-7-4-8-14-25/h3-20,22,30H,21,23H2,1-2H3,(H,35,41)(H,36,42)/t30-/m0/s1
InChIKeyFNRUOEXNWSZVFC-PMERELPUSA-N
XLogP4.60
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide
CID 45483655
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
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(2S)-2-[[2-[4-(2-aminophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 141758690
(2S)-2-[[2-[4-(3-aminophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenyl-propanamide
CID 141758691
N-[2-[1-[2-[[(1S)-1-benzyl-2-(4-methoxy-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]triazol-4-yl]phenyl]-2-methoxy-benzamide
CID 155924305

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
The IUPAC name of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (CID 155924292) is N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide.
What is the SMILES notation for N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
The canonical SMILES for N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccccc3)nn2)cc1.
What is the InChIKey of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
The InChIKey is FNRUOEXNWSZVFC-PMERELPUSA-N. The full InChI is InChI=1S/C34H32N6O4/c1-39(26-17-19-27(44-2)20-18-26)34(43)30(21-24-11-5-3-6-12-24)35-32(41)23-40-22-31(37-38-40)28-15-9-10-16-29(28)36-33(42)25-13-7-4-8-14-25/h3-20,22,30H,21,23H2,1-2H3,(H,35,41)(H,36,42)/t30-/m0/s1.
What are the key properties of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide has a molecular weight of 588.67 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 155924292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).