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

C35H34N6O5 — CID 155924305

IUPAC2-methoxy-N-[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)c3ccccc3OC)nn2)cc1
InChIInChI=1S/C35H34N6O5/c1-40(25-17-19-26(45-2)20-18-25)35(44)30(21-24-11-5-4-6-12-24)36-33(42)23-41-22-31(38-39-41)27-13-7-9-15-29(27)37-34(43)28-14-8-10-16-32(28)46-3/h4-20,22,30H,21,23H2,1-3H3,(H,36,42)(H,37,43)/t30-/m0/s1
InChIKeyDYCUGTLFWYALBV-PMERELPUSA-N
MW618.69 g/mol
LogP4.61
Rot. Bonds12

About 2-methoxy-N-[2-[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-[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 155924305) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-methoxy-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 Name2-methoxy-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 CID155924305
Molecular FormulaC35H34N6O5
Molecular Weight618.69 g/mol
Exact Mass618.26
IUPAC Name2-methoxy-N-[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)c3ccccc3OC)nn2)cc1
InChIInChI=1S/C35H34N6O5/c1-40(25-17-19-26(45-2)20-18-25)35(44)30(21-24-11-5-4-6-12-24)36-33(42)23-41-22-31(38-39-41)27-13-7-9-15-29(27)37-34(43)28-14-8-10-16-32(28)46-3/h4-20,22,30H,21,23H2,1-3H3,(H,36,42)(H,37,43)/t30-/m0/s1
InChIKeyDYCUGTLFWYALBV-PMERELPUSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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 2-methoxy-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 155924305) is 2-methoxy-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 2-methoxy-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 2-methoxy-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)c3ccccc3OC)nn2)cc1.
What is the InChIKey of 2-methoxy-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 DYCUGTLFWYALBV-PMERELPUSA-N. The full InChI is InChI=1S/C35H34N6O5/c1-40(25-17-19-26(45-2)20-18-25)35(44)30(21-24-11-5-4-6-12-24)36-33(42)23-41-22-31(38-39-41)27-13-7-9-15-29(27)37-34(43)28-14-8-10-16-32(28)46-3/h4-20,22,30H,21,23H2,1-3H3,(H,36,42)(H,37,43)/t30-/m0/s1.
What are the key properties of 2-methoxy-N-[2-[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-[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 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-[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 155924305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).