tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate

C22H31BrN8O3 — CID 91425116

IUPACtert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCCCCc2cn(CCNC(=O)c3cc(Br)c[nH]3)nn2)nc1N
InChIInChI=1S/C22H31BrN8O3/c1-22(2,3)34-21(33)31-14-16(27-20(31)24)7-5-4-6-8-17-13-30(29-28-17)10-9-25-19(32)18-11-15(23)12-26-18/h11-14,26H,4-10H2,1-3H3,(H2,24,27)(H,25,32)
InChIKeyXOAXXSBYSKYAOU-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.32
Rot. Bonds10

About tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate

tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate (PubChem CID 91425116) has the molecular formula C22H31BrN8O3 and a molecular weight of 535.45 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
PubChem CID91425116
Molecular FormulaC22H31BrN8O3
Molecular Weight535.45 g/mol
Exact Mass534.17
IUPAC Nametert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCCCCc2cn(CCNC(=O)c3cc(Br)c[nH]3)nn2)nc1N
InChIInChI=1S/C22H31BrN8O3/c1-22(2,3)34-21(33)31-14-16(27-20(31)24)7-5-4-6-8-17-13-30(29-28-17)10-9-25-19(32)18-11-15(23)12-26-18/h11-14,26H,4-10H2,1-3H3,(H2,24,27)(H,25,32)
InChIKeyXOAXXSBYSKYAOU-UHFFFAOYSA-N
XLogP3.32
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[(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]-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
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
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
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
CID 67064264
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCCCCc2cn(CCNC(=O)c3cc(Br)c[nH]3)nn2)nc1N.
What is the InChIKey of tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
The InChIKey is XOAXXSBYSKYAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN8O3/c1-22(2,3)34-21(33)31-14-16(27-20(31)24)7-5-4-6-8-17-13-30(29-28-17)10-9-25-19(32)18-11-15(23)12-26-18/h11-14,26H,4-10H2,1-3H3,(H2,24,27)(H,25,32).
What are the key properties of tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate?
tert-butyl 2-amino-4-[5-[1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate has a molecular weight of 535.45 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 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-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate is sourced from PubChem (CID 91425116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).