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

C35H34N6O5 — CID 155925686

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

2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (PubChem CID 155925686) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-methoxy-N-[4-[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 Name: 2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
• PubChem CID: 155925686
• Molecular Formula: C35H34N6O5
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.26
• IUPAC Name: 2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccc(NC(=O)c4ccccc4OC)cc3)nn2)cc1
• InChI: InChI=1S/C35H34N6O5/c1-40(27-17-19-28(45-2)20-18-27)35(44)30(21-24-9-5-4-6-10-24)37-33(42)23-41-22-31(38-39-41)25-13-15-26(16-14-25)36-34(43)29-11-7-8-12-32(29)46-3/h4-20,22,30H,21,23H2,1-3H3,(H,36,43)(H,37,42)/t30-/m0/s1
• InChIKey: SZYNFJOVVZSVDO-PMERELPUSA-N
• XLogP: 4.61
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[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 2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (CID 155925686) is 2-methoxy-N-[4-[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 2-methoxy-N-[4-[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 2-methoxy-N-[4-[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(-c3ccc(NC(=O)c4ccccc4OC)cc3)nn2)cc1.

What is the InChIKey of 2-methoxy-N-[4-[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 SZYNFJOVVZSVDO-PMERELPUSA-N. The full InChI is InChI=1S/C35H34N6O5/c1-40(27-17-19-28(45-2)20-18-27)35(44)30(21-24-9-5-4-6-10-24)37-33(42)23-41-22-31(38-39-41)25-13-15-26(16-14-25)36-34(43)29-11-7-8-12-32(29)46-3/h4-20,22,30H,21,23H2,1-3H3,(H,36,43)(H,37,42)/t30-/m0/s1.

What are the key properties of 2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?

2-methoxy-N-[4-[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 2-methoxy-N-[4-[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 155925686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).