2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide

C28H30Br2N8O4 — CID 140862536

IUPAC2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
SMILESBr.Br.COc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCc5ccccc5)c43)c12
InChIInChI=1S/C28H28N8O4.2BrH/c1-39-21-13-17(25(29)37)11-19-23(21)35(27(31)33-19)9-5-6-10-36-24-20(34-28(36)32)12-18(26(30)38)14-22(24)40-15-16-7-3-2-4-8-16;;/h2-8,11-14H,9-10,15H2,1H3,(H2,29,37)(H2,30,38)(H2,31,33)(H2,32,34);2*1H/b6-5+;;
InChIKeyFIIGNBQQJOXKIT-TXOOBNKBSA-N
MW702.41 g/mol
LogP3.75
Rot. Bonds10

About 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide

2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide (PubChem CID 140862536) has the molecular formula C28H30Br2N8O4 and a molecular weight of 702.41 g/mol. Its IUPAC name is 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide.

Molecular Properties

Compound Name2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
PubChem CID140862536
Molecular FormulaC28H30Br2N8O4
Molecular Weight702.41 g/mol
Exact Mass700.08
IUPAC Name2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
SMILESBr.Br.COc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCc5ccccc5)c43)c12
InChIInChI=1S/C28H28N8O4.2BrH/c1-39-21-13-17(25(29)37)11-19-23(21)35(27(31)33-19)9-5-6-10-36-24-20(34-28(36)32)12-18(26(30)38)14-22(24)40-15-16-7-3-2-4-8-16;;/h2-8,11-14H,9-10,15H2,1H3,(H2,29,37)(H2,30,38)(H2,31,33)(H2,32,34);2*1H/b6-5+;;
InChIKeyFIIGNBQQJOXKIT-TXOOBNKBSA-N
XLogP3.75
TPSA192.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.41
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
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
2-amino-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide;dihydrobromide
CID 131986658
benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
CID 155797704
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
benzyl N-[(E)-4-(2-amino-6-carbamoylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]carbamate
CID 146295205
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid
CID 155146531
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 175241338
1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine
CID 170571195
2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 167084919
7-methoxy-1-propyl-2-(pyridin-2-ylamino)benzimidazole-5-carboxamide
CID 175349387

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide?
The IUPAC name of 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide (CID 140862536) is 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide.
What is the SMILES notation for 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide?
The canonical SMILES for 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide is Br.Br.COc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCc5ccccc5)c43)c12.
What is the InChIKey of 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide?
The InChIKey is FIIGNBQQJOXKIT-TXOOBNKBSA-N. The full InChI is InChI=1S/C28H28N8O4.2BrH/c1-39-21-13-17(25(29)37)11-19-23(21)35(27(31)33-19)9-5-6-10-36-24-20(34-28(36)32)12-18(26(30)38)14-22(24)40-15-16-7-3-2-4-8-16;;/h2-8,11-14H,9-10,15H2,1H3,(H2,29,37)(H2,30,38)(H2,31,33)(H2,32,34);2*1H/b6-5+;;.
What are the key properties of 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide?
2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide has a molecular weight of 702.41 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide is sourced from PubChem (CID 140862536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).