1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate

C37H56N12O4 — CID 123824886

IUPAC1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate
SMILESC#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.Nc1ncc(CCCc2cn(CC(=O)CC3CCCC3)nn2)[nH]1.[N-]=[N+]=NCC(=O)CC1CCCC1
InChIInChI=1S/C16H24N6O.C13H19N3O2.C8H13N3O/c17-16-18-9-13(19-16)6-3-7-14-10-22(21-20-14)11-15(23)8-12-4-1-2-5-12;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;9-11-10-6-8(12)5-7-3-1-2-4-7/h9-10,12H,1-8,11H2,(H3,17,18,19);1,9H,6-8H2,2-4H3,(H2,14,15);7H,1-6H2
InChIKeyLSMFNYAXYRIXTB-UHFFFAOYSA-N
MW732.94 g/mol
LogP6.56
Rot. Bonds15

About 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate (PubChem CID 123824886) has the molecular formula C37H56N12O4 and a molecular weight of 732.94 g/mol. Its IUPAC name is 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate.

Molecular Properties

Compound Name1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate
PubChem CID123824886
Molecular FormulaC37H56N12O4
Molecular Weight732.94 g/mol
Exact Mass732.45
IUPAC Name1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate
SMILESC#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.Nc1ncc(CCCc2cn(CC(=O)CC3CCCC3)nn2)[nH]1.[N-]=[N+]=NCC(=O)CC1CCCC1
InChIInChI=1S/C16H24N6O.C13H19N3O2.C8H13N3O/c17-16-18-9-13(19-16)6-3-7-14-10-22(21-20-14)11-15(23)8-12-4-1-2-5-12;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;9-11-10-6-8(12)5-7-3-1-2-4-7/h9-10,12H,1-8,11H2,(H3,17,18,19);1,9H,6-8H2,2-4H3,(H2,14,15);7H,1-6H2
InChIKeyLSMFNYAXYRIXTB-UHFFFAOYSA-N
XLogP6.56
TPSA238.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.94
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate with MolForge

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Related Compounds

1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159058901
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;2-azido-N-hexylacetamide;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;hydrochloride
CID 158971978
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159198165
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
CID 169425637
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-5-phenylpentan-2-one
CID 58264426
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 52942112
tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 91425116
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90931018
tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90942286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate?
The IUPAC name of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate (CID 123824886) is 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate.
What is the SMILES notation for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate?
The canonical SMILES for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate is C#CCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.Nc1ncc(CCCc2cn(CC(=O)CC3CCCC3)nn2)[nH]1.[N-]=[N+]=NCC(=O)CC1CCCC1.
What is the InChIKey of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate?
The InChIKey is LSMFNYAXYRIXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.C13H19N3O2.C8H13N3O/c17-16-18-9-13(19-16)6-3-7-14-10-22(21-20-14)11-15(23)8-12-4-1-2-5-12;1-5-6-7-8-10-9-16(11(14)15-10)12(17)18-13(2,3)4;9-11-10-6-8(12)5-7-3-1-2-4-7/h9-10,12H,1-8,11H2,(H3,17,18,19);1,9H,6-8H2,2-4H3,(H2,14,15);7H,1-6H2.
What are the key properties of 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate?
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate has a molecular weight of 732.94 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-3-cyclopentylpropan-2-one;1-azido-3-cyclopentylpropan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate is sourced from PubChem (CID 123824886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).