sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride

C28H28N3NaO6 — CID 173183903

About sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride

sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride (PubChem CID 173183903) has the molecular formula C28H28N3NaO6 and a molecular weight of 525.54 g/mol. Its IUPAC name is sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride.

Molecular Properties

• Compound Name: sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride
• PubChem CID: 173183903
• Molecular Formula: C28H28N3NaO6
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.19
• IUPAC Name: sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride
• SMILES: O=C(NCCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccc(O)c1)OCc1ccccc1.[H-].[Na+]
• InChI: InChI=1S/C28H27N3O6.Na.H/c32-22-12-6-11-21(17-22)30-26(33)23(31-27(34)25-16-20-10-4-5-14-24(20)37-25)13-7-15-29-28(35)36-18-19-8-2-1-3-9-19;;/h1-6,8-12,14,16-17,23,32H,7,13,15,18H2,(H,29,35)(H,30,33)(H,31,34);;/q;+1;-1/t23-;;/m0../s1
• InChIKey: YGVBLALXUAUMKO-IFUPQEAVSA-N
• XLogP: 1.70
• TPSA: 129.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride?

The IUPAC name of sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride (CID 173183903) is sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride.

What is the SMILES notation for sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride?

The canonical SMILES for sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride is O=C(NCCC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccc(O)c1)OCc1ccccc1.[H-].[Na+].

What is the InChIKey of sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride?

The InChIKey is YGVBLALXUAUMKO-IFUPQEAVSA-N. The full InChI is InChI=1S/C28H27N3O6.Na.H/c32-22-12-6-11-21(17-22)30-26(33)23(31-27(34)25-16-20-10-4-5-14-24(20)37-25)13-7-15-29-28(35)36-18-19-8-2-1-3-9-19;;/h1-6,8-12,14,16-17,23,32H,7,13,15,18H2,(H,29,35)(H,30,33)(H,31,34);;/q;+1;-1/t23-;;/m0../s1.

What are the key properties of sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride?

sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride has a molecular weight of 525.54 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-(3-hydroxyanilino)-5-oxopentyl]carbamate;hydride is sourced from PubChem (CID 173183903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).