methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide

C28H33Br2N7O6 — CID 175920013

IUPACmethyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide
SMILESBr.Br.COC(=O)c1cc(OC)c2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCC#CC(C)(C)O)c21
InChIInChI=1S/C28H31N7O6.2BrH/c1-28(2,38)8-7-11-41-21-14-16(24(29)36)12-18-23(21)35(27(31)32-18)10-6-5-9-34-22-19(33-26(34)30)13-17(25(37)40-4)15-20(22)39-3;;/h5-6,12-15,38H,9-11H2,1-4H3,(H2,29,36)(H2,30,33)(H2,31,32);2*1H/b6-5+;;
InChIKeyWIBMZRBTOPYREQ-TXOOBNKBSA-N
MW723.42 g/mol
LogP3.01
Rot. Bonds9

About methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide

methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide (PubChem CID 175920013) has the molecular formula C28H33Br2N7O6 and a molecular weight of 723.42 g/mol. Its IUPAC name is methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide.

Molecular Properties

Compound Namemethyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide
PubChem CID175920013
Molecular FormulaC28H33Br2N7O6
Molecular Weight723.42 g/mol
Exact Mass721.09
IUPAC Namemethyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide
SMILESBr.Br.COC(=O)c1cc(OC)c2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCC#CC(C)(C)O)c21
InChIInChI=1S/C28H31N7O6.2BrH/c1-28(2,38)8-7-11-41-21-14-16(24(29)36)12-18-23(21)35(27(31)32-18)10-6-5-9-34-22-19(33-26(34)30)13-17(25(37)40-4)15-20(22)39-3;;/h5-6,12-15,38H,9-11H2,1-4H3,(H2,29,36)(H2,30,33)(H2,31,32);2*1H/b6-5+;;
InChIKeyWIBMZRBTOPYREQ-TXOOBNKBSA-N
XLogP3.01
TPSA195.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.42
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide with MolForge

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Related Compounds

methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
CID 168843804
2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
CID 140862536
tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
CID 171430624
3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
CID 175090171
methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 168843704
2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide
CID 140862573
tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate
CID 168843789
1-[(E)-4-[5-carbamoyl-7-[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]prop-2-ynoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 168843641
N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
CID 155786935
2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 175241338
tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate
CID 154956823
2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 167084919

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide?
The IUPAC name of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide (CID 175920013) is methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide.
What is the SMILES notation for methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide?
The canonical SMILES for methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide is Br.Br.COC(=O)c1cc(OC)c2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCC#CC(C)(C)O)c21.
What is the InChIKey of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide?
The InChIKey is WIBMZRBTOPYREQ-TXOOBNKBSA-N. The full InChI is InChI=1S/C28H31N7O6.2BrH/c1-28(2,38)8-7-11-41-21-14-16(24(29)36)12-18-23(21)35(27(31)32-18)10-6-5-9-34-22-19(33-26(34)30)13-17(25(37)40-4)15-20(22)39-3;;/h5-6,12-15,38H,9-11H2,1-4H3,(H2,29,36)(H2,30,33)(H2,31,32);2*1H/b6-5+;;.
What are the key properties of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide?
methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide has a molecular weight of 723.42 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-hydroxy-4-methylpent-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate;dihydrobromide is sourced from PubChem (CID 175920013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).