2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide

C24H29BrN8O4 — CID 167084919

IUPAC2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
SMILESCOCCCOc1cc(C(N)=O)cc2nc(N)n(CCCCn3c(N)nc4cc(C(N)=O)cc(Br)c43)c12
InChIInChI=1S/C24H29BrN8O4/c1-36-7-4-8-37-18-12-14(22(27)35)11-17-20(18)33(24(29)31-17)6-3-2-5-32-19-15(25)9-13(21(26)34)10-16(19)30-23(32)28/h9-12H,2-8H2,1H3,(H2,26,34)(H2,27,35)(H2,28,30)(H2,29,31)
InChIKeyJCOFSNVDUXAZTE-UHFFFAOYSA-N
MW573.45 g/mol
LogP2.41
Rot. Bonds12

About 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide

2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide (PubChem CID 167084919) has the molecular formula C24H29BrN8O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
PubChem CID167084919
Molecular FormulaC24H29BrN8O4
Molecular Weight573.45 g/mol
Exact Mass572.15
IUPAC Name2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
SMILESCOCCCOc1cc(C(N)=O)cc2nc(N)n(CCCCn3c(N)nc4cc(C(N)=O)cc(Br)c43)c12
InChIInChI=1S/C24H29BrN8O4/c1-36-7-4-8-37-18-12-14(22(27)35)11-17-20(18)33(24(29)31-17)6-3-2-5-32-19-15(25)9-13(21(26)34)10-16(19)30-23(32)28/h9-12H,2-8H2,1H3,(H2,26,34)(H2,27,35)(H2,28,30)(H2,29,31)
InChIKeyJCOFSNVDUXAZTE-UHFFFAOYSA-N
XLogP2.41
TPSA192.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.45
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)propyl carbamate
CID 175090171
benzyl N-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]carbamate
CID 155797704
(11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 171717190
1-[4-[7-bromo-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 175142773
1-[(E)-4-[7-bromo-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 131986564
2-amino-3-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 175241338
2-amino-1-[(E)-4-(2-amino-5-carbamoyl-7-phenylmethoxybenzimidazol-1-yl)but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;dihydrobromide
CID 140862536
benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175087666
1-(cyclopropylmethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 166646858
methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
CID 140862551
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
CID 131999992
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide?
The IUPAC name of 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide (CID 167084919) is 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide is COCCCOc1cc(C(N)=O)cc2nc(N)n(CCCCn3c(N)nc4cc(C(N)=O)cc(Br)c43)c12.
What is the InChIKey of 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide?
The InChIKey is JCOFSNVDUXAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN8O4/c1-36-7-4-8-37-18-12-14(22(27)35)11-17-20(18)33(24(29)31-17)6-3-2-5-32-19-15(25)9-13(21(26)34)10-16(19)30-23(32)28/h9-12H,2-8H2,1H3,(H2,26,34)(H2,27,35)(H2,28,30)(H2,29,31).
What are the key properties of 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide?
2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 573.45 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-amino-7-bromo-5-carbamoylbenzimidazol-1-yl)butyl]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 167084919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).