2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid

C19H23N7O3 — CID 22125496

IUPAC2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3ncn(CC(=O)NC(C(=O)O)C(C)C)c3C)[nH]c2c1
InChIInChI=1S/C19H23N7O3/c1-9(2)15(19(28)29)25-14(27)7-26-8-22-16(10(26)3)18-23-12-5-4-11(17(20)21)6-13(12)24-18/h4-6,8-9,15H,7H2,1-3H3,(H3,20,21)(H,23,24)(H,25,27)(H,28,29)
InChIKeyZEBBFFFRJSRZAN-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.24
Rot. Bonds7

About 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid

2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 22125496) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID22125496
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3ncn(CC(=O)NC(C(=O)O)C(C)C)c3C)[nH]c2c1
InChIInChI=1S/C19H23N7O3/c1-9(2)15(19(28)29)25-14(27)7-26-8-22-16(10(26)3)18-23-12-5-4-11(17(20)21)6-13(12)24-18/h4-6,8-9,15H,7H2,1-3H3,(H3,20,21)(H,23,24)(H,25,27)(H,28,29)
InChIKeyZEBBFFFRJSRZAN-UHFFFAOYSA-N
XLogP1.24
TPSA162.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.24
H-Bond Donors ≤ 55
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 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid (CID 22125496) is 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid is [H]/N=C(\N)c1ccc2nc(-c3ncn(CC(=O)NC(C(=O)O)C(C)C)c3C)[nH]c2c1.
What is the InChIKey of 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZEBBFFFRJSRZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-9(2)15(19(28)29)25-14(27)7-26-8-22-16(10(26)3)18-23-12-5-4-11(17(20)21)6-13(12)24-18/h4-6,8-9,15H,7H2,1-3H3,(H3,20,21)(H,23,24)(H,25,27)(H,28,29).
What are the key properties of 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 397.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-methylimidazol-1-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22125496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).