[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride

C23H23ClN4O7 — CID 70044108

About [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride

[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride (PubChem CID 70044108) has the molecular formula C23H23ClN4O7 and a molecular weight of 502.91 g/mol. Its IUPAC name is [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride.

Molecular Properties

• Compound Name: [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
• PubChem CID: 70044108
• Molecular Formula: C23H23ClN4O7
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.13
• IUPAC Name: [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCC(=O)N(C)C(=O)O)o3)ccc2c1
• InChI: InChI=1S/C23H22N4O7.ClH/c1-27(23(31)32)20(29)9-8-19(28)26-12-17-6-7-18(33-17)22(30)34-16-5-4-13-10-15(21(24)25)3-2-14(13)11-16;/h2-7,10-11H,8-9,12H2,1H3,(H3,24,25)(H,26,28)(H,31,32);1H
• InChIKey: VCNJDUADJFGQRZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 176.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride?

The IUPAC name of [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride (CID 70044108) is [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride.

What is the SMILES notation for [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride?

The canonical SMILES for [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCC(=O)N(C)C(=O)O)o3)ccc2c1.

What is the InChIKey of [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride?

The InChIKey is VCNJDUADJFGQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7.ClH/c1-27(23(31)32)20(29)9-8-19(28)26-12-17-6-7-18(33-17)22(30)34-16-5-4-13-10-15(21(24)25)3-2-14(13)11-16;/h2-7,10-11H,8-9,12H2,1H3,(H3,24,25)(H,26,28)(H,31,32);1H.

What are the key properties of [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride?

[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride has a molecular weight of 502.91 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride is sourced from PubChem (CID 70044108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).