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

C35H34N6O4 — CID 155925685

IUPACN-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)nn2)cc1
InChIInChI=1S/C35H34N6O4/c1-24-9-11-27(12-10-24)34(43)36-28-15-13-26(14-16-28)32-22-41(39-38-32)23-33(42)37-31(21-25-7-5-4-6-8-25)35(44)40(2)29-17-19-30(45-3)20-18-29/h4-20,22,31H,21,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1
InChIKeyDOOUIZORRQRMBJ-HKBQPEDESA-N
MW602.70 g/mol
LogP4.90
Rot. Bonds11

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

N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide (PubChem CID 155925685) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
PubChem CID155925685
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC NameN-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)nn2)cc1
InChIInChI=1S/C35H34N6O4/c1-24-9-11-27(12-10-24)34(43)36-28-15-13-26(14-16-28)32-22-41(39-38-32)23-33(42)37-31(21-25-7-5-4-6-8-25)35(44)40(2)29-17-19-30(45-3)20-18-29/h4-20,22,31H,21,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1
InChIKeyDOOUIZORRQRMBJ-HKBQPEDESA-N
XLogP4.90
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide (CID 155925685) is N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)nn2)cc1.
What is the InChIKey of N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide?
The InChIKey is DOOUIZORRQRMBJ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34N6O4/c1-24-9-11-27(12-10-24)34(43)36-28-15-13-26(14-16-28)32-22-41(39-38-32)23-33(42)37-31(21-25-7-5-4-6-8-25)35(44)40(2)29-17-19-30(45-3)20-18-29/h4-20,22,31H,21,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1.
What are the key properties of N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide?
N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide has a molecular weight of 602.70 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 155925685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).