(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate

C30H29N3O6 — CID 22398771

About (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate

(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate (PubChem CID 22398771) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
• PubChem CID: 22398771
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)Cc4ccc(C(=O)OC(C)(C)C)cc4)o3)ccc2c1
• InChI: InChI=1S/C30H29N3O6/c1-30(2,3)39-28(35)19-6-4-18(5-7-19)14-26(34)33-17-24-12-13-25(37-24)29(36)38-23-11-10-20-15-22(27(31)32)9-8-21(20)16-23/h4-13,15-16H,14,17H2,1-3H3,(H3,31,32)(H,33,34)
• InChIKey: ACZMZCRHBZQULP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 144.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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 (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate?

The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate (CID 22398771) is (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate.

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

The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)Cc4ccc(C(=O)OC(C)(C)C)cc4)o3)ccc2c1.

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

The InChIKey is ACZMZCRHBZQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-30(2,3)39-28(35)19-6-4-18(5-7-19)14-26(34)33-17-24-12-13-25(37-24)29(36)38-23-11-10-20-15-22(27(31)32)9-8-21(20)16-23/h4-13,15-16H,14,17H2,1-3H3,(H3,31,32)(H,33,34).

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

(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 22398771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).