propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate

C29H30Br2N6O3 — CID 19921230

IUPACpropan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC(C)C)ccc3n2CCc2cc(Br)c(N)c(Br)c2)cc1
InChIInChI=1S/C29H30Br2N6O3/c1-16(2)40-25(38)9-11-35-29(39)20-7-8-24-23(15-20)36-28(19-5-3-18(4-6-19)27(33)34)37(24)12-10-17-13-21(30)26(32)22(31)14-17/h3-8,13-16H,9-12,32H2,1-2H3,(H3,33,34)(H,35,39)
InChIKeyGFTAAJZQAQGSQX-UHFFFAOYSA-N
MW670.41 g/mol
LogP5.41
Rot. Bonds10

About propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate

propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 19921230) has the molecular formula C29H30Br2N6O3 and a molecular weight of 670.41 g/mol. Its IUPAC name is propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate
PubChem CID19921230
Molecular FormulaC29H30Br2N6O3
Molecular Weight670.41 g/mol
Exact Mass668.07
IUPAC Namepropan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC(C)C)ccc3n2CCc2cc(Br)c(N)c(Br)c2)cc1
InChIInChI=1S/C29H30Br2N6O3/c1-16(2)40-25(38)9-11-35-29(39)20-7-8-24-23(15-20)36-28(19-5-3-18(4-6-19)27(33)34)37(24)12-10-17-13-21(30)26(32)22(31)14-17/h3-8,13-16H,9-12,32H2,1-2H3,(H3,33,34)(H,35,39)
InChIKeyGFTAAJZQAQGSQX-UHFFFAOYSA-N
XLogP5.41
TPSA149.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.41
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
tert-butyl 3-[[3-[5-(4-carbamimidoylphenyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoate
CID 11037474
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
CID 54198551
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
CID 19391302

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate (CID 19921230) is propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC(C)C)ccc3n2CCc2cc(Br)c(N)c(Br)c2)cc1.
What is the InChIKey of propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is GFTAAJZQAQGSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Br2N6O3/c1-16(2)40-25(38)9-11-35-29(39)20-7-8-24-23(15-20)36-28(19-5-3-18(4-6-19)27(33)34)37(24)12-10-17-13-21(30)26(32)22(31)14-17/h3-8,13-16H,9-12,32H2,1-2H3,(H3,33,34)(H,35,39).
What are the key properties of propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate?
propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 670.41 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 19921230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).