2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

C20H24N4O6 — CID 10573937

IUPAC2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)NC3CCC(N(CC(=O)O)CC(=O)O)CC3)cc2c1
InChIInChI=1S/C20H24N4O6/c21-19(22)11-1-6-15-12(7-11)8-16(30-15)20(29)23-13-2-4-14(5-3-13)24(9-17(25)26)10-18(27)28/h1,6-8,13-14H,2-5,9-10H2,(H3,21,22)(H,23,29)(H,25,26)(H,27,28)
InChIKeyVBFKQCKGXOVQFL-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.23
Rot. Bonds8

About 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 10573937) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID10573937
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)NC3CCC(N(CC(=O)O)CC(=O)O)CC3)cc2c1
InChIInChI=1S/C20H24N4O6/c21-19(22)11-1-6-15-12(7-11)8-16(30-15)20(29)23-13-2-4-14(5-3-13)24(9-17(25)26)10-18(27)28/h1,6-8,13-14H,2-5,9-10H2,(H3,21,22)(H,23,29)(H,25,26)(H,27,28)
InChIKeyVBFKQCKGXOVQFL-UHFFFAOYSA-N
XLogP1.23
TPSA169.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.23
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-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 10573937) is 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is [H]/N=C(\N)c1ccc2oc(C(=O)NC3CCC(N(CC(=O)O)CC(=O)O)CC3)cc2c1.
What is the InChIKey of 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is VBFKQCKGXOVQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c21-19(22)11-1-6-15-12(7-11)8-16(30-15)20(29)23-13-2-4-14(5-3-13)24(9-17(25)26)10-18(27)28/h1,6-8,13-14H,2-5,9-10H2,(H3,21,22)(H,23,29)(H,25,26)(H,27,28).
What are the key properties of 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 416.43 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 10573937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).