benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate

C26H27N7O4 — CID 118622617

IUPACbenzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate
SMILESO=C(Nc1ccn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)c(=O)c1)OCc1ccccc1
InChIInChI=1S/C26H27N7O4/c34-24-16-21(29-26(36)37-19-20-8-2-1-3-9-20)11-15-32(24)13-6-7-14-33-18-23(30-31-33)25(35)28-17-22-10-4-5-12-27-22/h1-5,8-12,15-16,18H,6-7,13-14,17,19H2,(H,28,35)(H,29,36)
InChIKeyKADKVHCCOKLCMH-UHFFFAOYSA-N
MW501.55 g/mol
LogP2.99
Rot. Bonds11

About benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate

benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate (PubChem CID 118622617) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate
PubChem CID118622617
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Namebenzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate
SMILESO=C(Nc1ccn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)c(=O)c1)OCc1ccccc1
InChIInChI=1S/C26H27N7O4/c34-24-16-21(29-26(36)37-19-20-8-2-1-3-9-20)11-15-32(24)13-6-7-14-33-18-23(30-31-33)25(35)28-17-22-10-4-5-12-27-22/h1-5,8-12,15-16,18H,6-7,13-14,17,19H2,(H,28,35)(H,29,36)
InChIKeyKADKVHCCOKLCMH-UHFFFAOYSA-N
XLogP2.99
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid
CID 118622304
N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118622606
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640748
1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 148527200
N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
CID 118620879
1-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 53333432
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
benzyl N-[1-[4-[amino-[(Z)-2-amino-3-[(6-methyl-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]amino]butyl]-2-oxo-4-pyridinyl]carbamate
CID 144993279
2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
CID 118626149
N-(cyclopentylmethyl)-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118646666
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate
CID 55939943

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate (CID 118622617) is benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate is O=C(Nc1ccn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)c(=O)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate?
The InChIKey is KADKVHCCOKLCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4/c34-24-16-21(29-26(36)37-19-20-8-2-1-3-9-20)11-15-32(24)13-6-7-14-33-18-23(30-31-33)25(35)28-17-22-10-4-5-12-27-22/h1-5,8-12,15-16,18H,6-7,13-14,17,19H2,(H,28,35)(H,29,36).
What are the key properties of benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate?
benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate has a molecular weight of 501.55 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate is sourced from PubChem (CID 118622617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).