[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C25H23N5O4 — CID 55640598

IUPAC[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cn(Cc3ccccc3)nn2)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C25H23N5O4/c1-17-13-21(18(2)30(17)27-24(32)20-11-7-4-8-12-20)23(31)16-34-25(33)22-15-29(28-26-22)14-19-9-5-3-6-10-19/h3-13,15H,14,16H2,1-2H3,(H,27,32)
InChIKeyAPQNSRXRBPUBLI-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.17
Rot. Bonds8

About [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640598) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55640598
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cn(Cc3ccccc3)nn2)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C25H23N5O4/c1-17-13-21(18(2)30(17)27-24(32)20-11-7-4-8-12-20)23(31)16-34-25(33)22-15-29(28-26-22)14-19-9-5-3-6-10-19/h3-13,15H,14,16H2,1-2H3,(H,27,32)
InChIKeyAPQNSRXRBPUBLI-UHFFFAOYSA-N
XLogP3.17
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676207
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
methyl 1-[2-(1-benzyltriazole-4-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55640680
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516705
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55640598) is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is Cc1cc(C(=O)COC(=O)c2cn(Cc3ccccc3)nn2)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is APQNSRXRBPUBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-17-13-21(18(2)30(17)27-24(32)20-11-7-4-8-12-20)23(31)16-34-25(33)22-15-29(28-26-22)14-19-9-5-3-6-10-19/h3-13,15H,14,16H2,1-2H3,(H,27,32).
What are the key properties of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).