(6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride

C27H31ClN4O7 — CID 70043875

About (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride

(6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride (PubChem CID 70043875) has the molecular formula C27H31ClN4O7 and a molecular weight of 559.02 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride
• PubChem CID: 70043875
• Molecular Formula: C27H31ClN4O7
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.19
• IUPAC Name: (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCC(=O)N(C)C(=O)OC(C)(C)C)o3)ccc2c1
• InChI: InChI=1S/C27H30N4O7.ClH/c1-27(2,3)38-26(35)31(4)23(33)12-11-22(32)30-15-20-9-10-21(36-20)25(34)37-19-8-7-16-13-18(24(28)29)6-5-17(16)14-19;/h5-10,13-14H,11-12,15H2,1-4H3,(H3,28,29)(H,30,32);1H
• InChIKey: XAFQAWBUBIZZQP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 165.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride?

The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride (CID 70043875) is (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride.

What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride?

The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCC(=O)N(C)C(=O)OC(C)(C)C)o3)ccc2c1.

What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride?

The InChIKey is XAFQAWBUBIZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7.ClH/c1-27(2,3)38-26(35)31(4)23(33)12-11-22(32)30-15-20-9-10-21(36-20)25(34)37-19-8-7-16-13-18(24(28)29)6-5-17(16)14-19;/h5-10,13-14H,11-12,15H2,1-4H3,(H3,28,29)(H,30,32);1H.

What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride?

(6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride has a molecular weight of 559.02 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 70043875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).