4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid

C27H28N6O3 — CID 10983726

IUPAC4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C27H28N6O3/c1-32-23-14-11-19(27(36)33(15-5-8-25(34)35)21-6-3-2-4-7-21)16-22(23)31-24(32)17-30-20-12-9-18(10-13-20)26(28)29/h2-4,6-7,9-14,16,30H,5,8,15,17H2,1H3,(H3,28,29)(H,34,35)
InChIKeyYXKBQMSJUUUJMM-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.98
Rot. Bonds10

About 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid

4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid (PubChem CID 10983726) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid.

Molecular Properties

Compound Name4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
PubChem CID10983726
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C27H28N6O3/c1-32-23-14-11-19(27(36)33(15-5-8-25(34)35)21-6-3-2-4-7-21)16-22(23)31-24(32)17-30-20-12-9-18(10-13-20)26(28)29/h2-4,6-7,9-14,16,30H,5,8,15,17H2,1H3,(H3,28,29)(H,34,35)
InChIKeyYXKBQMSJUUUJMM-UHFFFAOYSA-N
XLogP3.98
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
The IUPAC name of 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid (CID 10983726) is 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid.
What is the SMILES notation for 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
The canonical SMILES for 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC(=O)O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
The InChIKey is YXKBQMSJUUUJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-32-23-14-11-19(27(36)33(15-5-8-25(34)35)21-6-3-2-4-7-21)16-22(23)31-24(32)17-30-20-12-9-18(10-13-20)26(28)29/h2-4,6-7,9-14,16,30H,5,8,15,17H2,1H3,(H3,28,29)(H,34,35).
What are the key properties of 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid has a molecular weight of 484.56 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid is sourced from PubChem (CID 10983726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).