4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane

C41H61N15O4 — CID 157474253

IUPAC4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane
SMILESC.C#CCCCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.Nc1ncc(CCCCCc2cn(CCCC(=O)c3ccc[nH]3)nn2)[nH]1.[N-]=[N+]=NCCNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H25N7O.C15H23N3O2.C7H9N5O.CH4/c19-18-21-12-14(22-18)6-2-1-3-7-15-13-25(24-23-15)11-5-9-17(26)16-8-4-10-20-16;1-5-6-7-8-9-10-12-11-18(13(16)17-12)14(19)20-15(2,3)4;8-12-11-5-4-10-7(13)6-2-1-3-9-6;/h4,8,10,12-13,20H,1-3,5-7,9,11H2,(H3,19,21,22);1,11H,6-10H2,2-4H3,(H2,16,17);1-3,9H,4-5H2,(H,10,13);1H4
InChIKeyBVKBCMZBLGVIIZ-UHFFFAOYSA-N
MW828.04 g/mol
LogP7.21
Rot. Bonds20

About 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane (PubChem CID 157474253) has the molecular formula C41H61N15O4 and a molecular weight of 828.04 g/mol. Its IUPAC name is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane.

Molecular Properties

Compound Name4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane
PubChem CID157474253
Molecular FormulaC41H61N15O4
Molecular Weight828.04 g/mol
Exact Mass827.50
IUPAC Name4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane
SMILESC.C#CCCCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.Nc1ncc(CCCCCc2cn(CCCC(=O)c3ccc[nH]3)nn2)[nH]1.[N-]=[N+]=NCCNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H25N7O.C15H23N3O2.C7H9N5O.CH4/c19-18-21-12-14(22-18)6-2-1-3-7-15-13-25(24-23-15)11-5-9-17(26)16-8-4-10-20-16;1-5-6-7-8-9-10-12-11-18(13(16)17-12)14(19)20-15(2,3)4;8-12-11-5-4-10-7(13)6-2-1-3-9-6;/h4,8,10,12-13,20H,1-3,5-7,9,11H2,(H3,19,21,22);1,11H,6-10H2,2-4H3,(H2,16,17);1-3,9H,4-5H2,(H,10,13);1H4
InChIKeyBVKBCMZBLGVIIZ-UHFFFAOYSA-N
XLogP7.21
TPSA282.06 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500828.04
LogP ≤ 57.21
H-Bond Donors ≤ 56
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'}

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Related Compounds

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
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
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
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
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
tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90931018
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-bromo-1H-pyrrole-2-carboxamide;N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide;N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 157256857
tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 131728721
tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90942286
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
CID 67064264
tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane
CID 160893386
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane?
The IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane (CID 157474253) is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane.
What is the SMILES notation for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane?
The canonical SMILES for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane is C.C#CCCCCCc1cn(C(=O)OC(C)(C)C)c(N)n1.Nc1ncc(CCCCCc2cn(CCCC(=O)c3ccc[nH]3)nn2)[nH]1.[N-]=[N+]=NCCNC(=O)c1ccc[nH]1.
What is the InChIKey of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane?
The InChIKey is BVKBCMZBLGVIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O.C15H23N3O2.C7H9N5O.CH4/c19-18-21-12-14(22-18)6-2-1-3-7-15-13-25(24-23-15)11-5-9-17(26)16-8-4-10-20-16;1-5-6-7-8-9-10-12-11-18(13(16)17-12)14(19)20-15(2,3)4;8-12-11-5-4-10-7(13)6-2-1-3-9-6;/h4,8,10,12-13,20H,1-3,5-7,9,11H2,(H3,19,21,22);1,11H,6-10H2,2-4H3,(H2,16,17);1-3,9H,4-5H2,(H,10,13);1H4.
What are the key properties of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane?
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane has a molecular weight of 828.04 g/mol, XLogP of 7.21, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(1H-pyrrol-2-yl)butan-1-one;N-(2-azidoethyl)-1H-pyrrole-2-carboxamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane is sourced from PubChem (CID 157474253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).