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

C40H36N6O4 — CID 155924794

IUPACN-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccc(-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C40H36N6O4/c1-45(32-21-23-33(50-2)24-22-32)40(49)36(25-28-11-5-3-6-12-28)41-38(47)27-46-26-37(43-44-46)34-15-9-10-16-35(34)42-39(48)31-19-17-30(18-20-31)29-13-7-4-8-14-29/h3-24,26,36H,25,27H2,1-2H3,(H,41,47)(H,42,48)/t36-/m0/s1
InChIKeyYQBQOIHNGFHGHM-BHVANESWSA-N
MW664.77 g/mol
LogP6.26
Rot. Bonds12

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

N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide (PubChem CID 155924794) has the molecular formula C40H36N6O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide
PubChem CID155924794
Molecular FormulaC40H36N6O4
Molecular Weight664.77 g/mol
Exact Mass664.28
IUPAC NameN-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccc(-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C40H36N6O4/c1-45(32-21-23-33(50-2)24-22-32)40(49)36(25-28-11-5-3-6-12-28)41-38(47)27-46-26-37(43-44-46)34-15-9-10-16-35(34)42-39(48)31-19-17-30(18-20-31)29-13-7-4-8-14-29/h3-24,26,36H,25,27H2,1-2H3,(H,41,47)(H,42,48)/t36-/m0/s1
InChIKeyYQBQOIHNGFHGHM-BHVANESWSA-N
XLogP6.26
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide (CID 155924794) is N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccc(-c4ccccc4)cc3)nn2)cc1.
What is the InChIKey of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide?
The InChIKey is YQBQOIHNGFHGHM-BHVANESWSA-N. The full InChI is InChI=1S/C40H36N6O4/c1-45(32-21-23-33(50-2)24-22-32)40(49)36(25-28-11-5-3-6-12-28)41-38(47)27-46-26-37(43-44-46)34-15-9-10-16-35(34)42-39(48)31-19-17-30(18-20-31)29-13-7-4-8-14-29/h3-24,26,36H,25,27H2,1-2H3,(H,41,47)(H,42,48)/t36-/m0/s1.
What are the key properties of N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide?
N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide has a molecular weight of 664.77 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 155924794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).