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

C34H32N6O4 — CID 155924797

IUPACN-[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)c4ccccc4)c3)nn2)cc1
InChIInChI=1S/C34H32N6O4/c1-39(28-16-18-29(44-2)19-17-28)34(43)30(20-24-10-5-3-6-11-24)36-32(41)23-40-22-31(37-38-40)26-14-9-15-27(21-26)35-33(42)25-12-7-4-8-13-25/h3-19,21-22,30H,20,23H2,1-2H3,(H,35,42)(H,36,41)/t30-/m0/s1
InChIKeyQOWOEMBXKGMSOL-PMERELPUSA-N
MW588.67 g/mol
LogP4.60
Rot. Bonds11

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

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 155924797) has the molecular formula C34H32N6O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is 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 NameN-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
PubChem CID155924797
Molecular FormulaC34H32N6O4
Molecular Weight588.67 g/mol
Exact Mass588.25
IUPAC NameN-[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)c4ccccc4)c3)nn2)cc1
InChIInChI=1S/C34H32N6O4/c1-39(28-16-18-29(44-2)19-17-28)34(43)30(20-24-10-5-3-6-11-24)36-32(41)23-40-22-31(37-38-40)26-14-9-15-27(21-26)35-33(42)25-12-7-4-8-13-25/h3-19,21-22,30H,20,23H2,1-2H3,(H,35,42)(H,36,41)/t30-/m0/s1
InChIKeyQOWOEMBXKGMSOL-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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Frequently Asked Questions

What is the IUPAC name of 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 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 155924797) is 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 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 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)c4ccccc4)c3)nn2)cc1.
What is the InChIKey of 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 QOWOEMBXKGMSOL-PMERELPUSA-N. The full InChI is InChI=1S/C34H32N6O4/c1-39(28-16-18-29(44-2)19-17-28)34(43)30(20-24-10-5-3-6-11-24)36-32(41)23-40-22-31(37-38-40)26-14-9-15-27(21-26)35-33(42)25-12-7-4-8-13-25/h3-19,21-22,30H,20,23H2,1-2H3,(H,35,42)(H,36,41)/t30-/m0/s1.
What are the key properties of N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
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 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-[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 155924797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).