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

C35H34N6O5 — CID 155925043

IUPAC3-methoxy-N-[3-[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(-c3cccc(NC(=O)c4cccc(OC)c4)c3)nn2)cc1
InChIInChI=1S/C35H34N6O5/c1-40(28-15-17-29(45-2)18-16-28)35(44)31(19-24-9-5-4-6-10-24)37-33(42)23-41-22-32(38-39-41)25-11-7-13-27(20-25)36-34(43)26-12-8-14-30(21-26)46-3/h4-18,20-22,31H,19,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1
InChIKeyZAKPPUTWLXDKDK-HKBQPEDESA-N
MW618.69 g/mol
LogP4.61
Rot. Bonds12

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

3-methoxy-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (PubChem CID 155925043) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is 3-methoxy-N-[3-[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 Name3-methoxy-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
PubChem CID155925043
Molecular FormulaC35H34N6O5
Molecular Weight618.69 g/mol
Exact Mass618.26
IUPAC Name3-methoxy-N-[3-[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(-c3cccc(NC(=O)c4cccc(OC)c4)c3)nn2)cc1
InChIInChI=1S/C35H34N6O5/c1-40(28-15-17-29(45-2)18-16-28)35(44)31(19-24-9-5-4-6-10-24)37-33(42)23-41-22-32(38-39-41)25-11-7-13-27(20-25)36-34(43)26-12-8-14-30(21-26)46-3/h4-18,20-22,31H,19,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1
InChIKeyZAKPPUTWLXDKDK-HKBQPEDESA-N
XLogP4.61
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[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 3-methoxy-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (CID 155925043) is 3-methoxy-N-[3-[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 3-methoxy-N-[3-[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 3-methoxy-N-[3-[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(-c3cccc(NC(=O)c4cccc(OC)c4)c3)nn2)cc1.
What is the InChIKey of 3-methoxy-N-[3-[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 ZAKPPUTWLXDKDK-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34N6O5/c1-40(28-15-17-29(45-2)18-16-28)35(44)31(19-24-9-5-4-6-10-24)37-33(42)23-41-22-32(38-39-41)25-11-7-13-27(20-25)36-34(43)26-12-8-14-30(21-26)46-3/h4-18,20-22,31H,19,23H2,1-3H3,(H,36,43)(H,37,42)/t31-/m0/s1.
What are the key properties of 3-methoxy-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
3-methoxy-N-[3-[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 618.69 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[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 155925043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).