tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate

C27H37N7O3 — CID 131728721

IUPACtert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
SMILESC/C(=C\c1ccccc1)C(=O)NCCn1cc(CCCCCc2cn(C(=O)OC(C)(C)C)c(N)n2)nn1
InChIInChI=1S/C27H37N7O3/c1-20(17-21-11-7-5-8-12-21)24(35)29-15-16-33-18-23(31-32-33)14-10-6-9-13-22-19-34(25(28)30-22)26(36)37-27(2,3)4/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3,(H2,28,30)(H,29,35)/b20-17+
InChIKeyPMBJDKWQYWGTSY-LVZFUZTISA-N
MW507.64 g/mol
LogP4.02
Rot. Bonds11

About tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate

tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate (PubChem CID 131728721) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
PubChem CID131728721
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Nametert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
SMILESC/C(=C\c1ccccc1)C(=O)NCCn1cc(CCCCCc2cn(C(=O)OC(C)(C)C)c(N)n2)nn1
InChIInChI=1S/C27H37N7O3/c1-20(17-21-11-7-5-8-12-21)24(35)29-15-16-33-18-23(31-32-33)14-10-6-9-13-22-19-34(25(28)30-22)26(36)37-27(2,3)4/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3,(H2,28,30)(H,29,35)/b20-17+
InChIKeyPMBJDKWQYWGTSY-LVZFUZTISA-N
XLogP4.02
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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
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
tert-butyl 2-amino-4-(4-morpholin-4-yl-4-oxobutyl)imidazole-1-carboxylate
CID 67061931
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
ethyl 2-[1-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-4-yl]methyl]tetrazol-5-yl]acetate
CID 126666304
N-[5-[5-[1-[(E)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-yl]acetamide
CID 53360818
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
N-[2-(4-ethyltriazol-1-yl)ethyl]acetamide
CID 118975386
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
CID 67064264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is C/C(=C\c1ccccc1)C(=O)NCCn1cc(CCCCCc2cn(C(=O)OC(C)(C)C)c(N)n2)nn1.
What is the InChIKey of tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
The InChIKey is PMBJDKWQYWGTSY-LVZFUZTISA-N. The full InChI is InChI=1S/C27H37N7O3/c1-20(17-21-11-7-5-8-12-21)24(35)29-15-16-33-18-23(31-32-33)14-10-6-9-13-22-19-34(25(28)30-22)26(36)37-27(2,3)4/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3,(H2,28,30)(H,29,35)/b20-17+.
What are the key properties of tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[5-[1-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is sourced from PubChem (CID 131728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).