N-[4-[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 155925293

IUPACN-[4-[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(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn2)cc1
InChIInChI=1S/C40H36N6O4/c1-45(34-21-23-35(50-2)24-22-34)40(49)36(25-28-9-5-3-6-10-28)42-38(47)27-46-26-37(43-44-46)31-17-19-33(20-18-31)41-39(48)32-15-13-30(14-16-32)29-11-7-4-8-12-29/h3-24,26,36H,25,27H2,1-2H3,(H,41,48)(H,42,47)/t36-/m0/s1
InChIKeySRPUNKOYFOHLPZ-BHVANESWSA-N
MW664.77 g/mol
LogP6.26
Rot. Bonds12

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

N-[4-[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 155925293) has the molecular formula C40H36N6O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is N-[4-[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-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide
PubChem CID155925293
Molecular FormulaC40H36N6O4
Molecular Weight664.77 g/mol
Exact Mass664.28
IUPAC NameN-[4-[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(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn2)cc1
InChIInChI=1S/C40H36N6O4/c1-45(34-21-23-35(50-2)24-22-34)40(49)36(25-28-9-5-3-6-10-28)42-38(47)27-46-26-37(43-44-46)31-17-19-33(20-18-31)41-39(48)32-15-13-30(14-16-32)29-11-7-4-8-12-29/h3-24,26,36H,25,27H2,1-2H3,(H,41,48)(H,42,47)/t36-/m0/s1
InChIKeySRPUNKOYFOHLPZ-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-[4-[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-[4-[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-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide (CID 155925293) is N-[4-[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-[4-[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-[4-[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(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn2)cc1.
What is the InChIKey of N-[4-[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 SRPUNKOYFOHLPZ-BHVANESWSA-N. The full InChI is InChI=1S/C40H36N6O4/c1-45(34-21-23-35(50-2)24-22-34)40(49)36(25-28-9-5-3-6-10-28)42-38(47)27-46-26-37(43-44-46)31-17-19-33(20-18-31)41-39(48)32-15-13-30(14-16-32)29-11-7-4-8-12-29/h3-24,26,36H,25,27H2,1-2H3,(H,41,48)(H,42,47)/t36-/m0/s1.
What are the key properties of N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-phenylbenzamide?
N-[4-[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-[4-[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 155925293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).