methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide

C21H25Br2N7O3 — CID 140862551

IUPACmethyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
SMILESBr.Br.COC(=O)c1ccc2c(c1)nc(N)n2CCCCn1c(N)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C21H23N7O3.2BrH/c1-31-19(30)13-5-7-17-15(11-13)26-21(24)28(17)9-3-2-8-27-16-6-4-12(18(22)29)10-14(16)25-20(27)23;;/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,29)(H2,23,25)(H2,24,26);2*1H
InChIKeyQTBKALVWMAQORR-UHFFFAOYSA-N
MW583.29 g/mol
LogP3.07
Rot. Bonds7

About methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide

methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide (PubChem CID 140862551) has the molecular formula C21H25Br2N7O3 and a molecular weight of 583.29 g/mol. Its IUPAC name is methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide.

Molecular Properties

Compound Namemethyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
PubChem CID140862551
Molecular FormulaC21H25Br2N7O3
Molecular Weight583.29 g/mol
Exact Mass581.04
IUPAC Namemethyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
SMILESBr.Br.COC(=O)c1ccc2c(c1)nc(N)n2CCCCn1c(N)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C21H23N7O3.2BrH/c1-31-19(30)13-5-7-17-15(11-13)26-21(24)28(17)9-3-2-8-27-16-6-4-12(18(22)29)10-14(16)25-20(27)23;;/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,29)(H2,23,25)(H2,24,26);2*1H
InChIKeyQTBKALVWMAQORR-UHFFFAOYSA-N
XLogP3.07
TPSA157.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.29
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide with MolForge

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Related Compounds

2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806
2-amino-1-[4-[5-carbamoyl-2-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
CID 145380561
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
5-(2-amino-5-methylbenzimidazol-1-yl)pentanamide
CID 106239939
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
2-amino-1-[(E)-4-(2-amino-7-methoxybenzimidazol-1-yl)but-2-enyl]benzimidazole-5-carboxamide
CID 140862573
2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
CID 145380489
2-amino-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
CID 164903398
2-(2-amino-5-methoxybenzimidazol-1-yl)ethylurea
CID 83114952
2-amino-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 52942290
azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate
CID 159060547

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide?
The IUPAC name of methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide (CID 140862551) is methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide.
What is the SMILES notation for methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide?
The canonical SMILES for methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide is Br.Br.COC(=O)c1ccc2c(c1)nc(N)n2CCCCn1c(N)nc2cc(C(N)=O)ccc21.
What is the InChIKey of methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide?
The InChIKey is QTBKALVWMAQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3.2BrH/c1-31-19(30)13-5-7-17-15(11-13)26-21(24)28(17)9-3-2-8-27-16-6-4-12(18(22)29)10-14(16)25-20(27)23;;/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,29)(H2,23,25)(H2,24,26);2*1H.
What are the key properties of methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide?
methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide has a molecular weight of 583.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide is sourced from PubChem (CID 140862551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).