3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid

C27H27FN6O4 — CID 118733060

IUPAC3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(OC)c4)ccc3n2C)c(F)c1
InChIInChI=1S/C27H27FN6O4/c1-33-23-9-7-17(27(37)34(11-10-25(35)36)18-4-3-5-19(14-18)38-2)13-22(23)32-24(33)15-31-21-8-6-16(26(29)30)12-20(21)28/h3-9,12-14,31H,10-11,15H2,1-2H3,(H3,29,30)(H,35,36)
InChIKeyKRSAIDAGFIQHKH-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.74
Rot. Bonds10

About 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid

3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid (PubChem CID 118733060) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
PubChem CID118733060
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Name3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(OC)c4)ccc3n2C)c(F)c1
InChIInChI=1S/C27H27FN6O4/c1-33-23-9-7-17(27(37)34(11-10-25(35)36)18-4-3-5-19(14-18)38-2)13-22(23)32-24(33)15-31-21-8-6-16(26(29)30)12-20(21)28/h3-9,12-14,31H,10-11,15H2,1-2H3,(H3,29,30)(H,35,36)
InChIKeyKRSAIDAGFIQHKH-UHFFFAOYSA-N
XLogP3.74
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Hydroxypropyl)-2-[(3-Nitrobenzoyl)amino]-1h-Benzimidazol-5-Yl Pivalate
CID 11987888
Mchb-1
CID 44561533
3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
Trans-4-({(2s)-2-Cyclohexyl-2-[2-(2,6-Dimethoxypyridin-3-Yl)-5-Fluoro-1h-Benzimidazol-1-Yl]acetyl}amino)cyclohexane-1-Carboxylic Acid
CID 126962417
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500974

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
The IUPAC name of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid (CID 118733060) is 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(OC)c4)ccc3n2C)c(F)c1.
What is the InChIKey of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
The InChIKey is KRSAIDAGFIQHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-33-23-9-7-17(27(37)34(11-10-25(35)36)18-4-3-5-19(14-18)38-2)13-22(23)32-24(33)15-31-21-8-6-16(26(29)30)12-20(21)28/h3-9,12-14,31H,10-11,15H2,1-2H3,(H3,29,30)(H,35,36).
What are the key properties of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid has a molecular weight of 518.55 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid is sourced from PubChem (CID 118733060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).