3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid

C25H27N7O3 — CID 90005097

IUPAC3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)O)c4ccccn4)C=CC3N2C)cc1
InChIInChI=1S/C25H27N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,19-20,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
InChIKeyFAHJTBVRHGPFOB-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.86
Rot. Bonds9

About 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid

3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid (PubChem CID 90005097) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
PubChem CID90005097
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)O)c4ccccn4)C=CC3N2C)cc1
InChIInChI=1S/C25H27N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,19-20,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
InChIKeyFAHJTBVRHGPFOB-UHFFFAOYSA-N
XLogP1.86
TPSA148.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 90179990
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;(Z)-octadec-9-enoic acid
CID 57389583
3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 10009387
3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 134144920
ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 176534095
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;naphthalene-1,5-disulfonic acid
CID 57389668
2-propan-2-ylperoxyethyl 3-[[3-[1-amino-2-(4-carbamimidoylanilino)ethyl]benzoyl]-pyridin-2-ylamino]propanoate
CID 118880296
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate
CID 11699326

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid (CID 90005097) is 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid is [H]/N=C(\N)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)O)c4ccccn4)C=CC3N2C)cc1.
What is the InChIKey of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
The InChIKey is FAHJTBVRHGPFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,19-20,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34).
What are the key properties of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid?
3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid has a molecular weight of 473.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-3a,7a-dihydrobenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid is sourced from PubChem (CID 90005097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).