(2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C29H35N3O6 — CID 6669307

About (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669307) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6669307
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Nc1ccccc1NC(=O)CCCCNC(=O)C1=C[C@@H](c2coc3ccccc23)C[C@@H](OCCCCO)O1
• InChI: InChI=1S/C29H35N3O6/c30-23-10-2-3-11-24(23)32-27(34)13-5-6-14-31-29(35)26-17-20(18-28(38-26)36-16-8-7-15-33)22-19-37-25-12-4-1-9-21(22)25/h1-4,9-12,17,19-20,28,33H,5-8,13-16,18,30H2,(H,31,35)(H,32,34)/t20-,28+/m1/s1
• InChIKey: OCXRIBSRUIGAES-NGOKVRLYSA-N
• XLogP: 4.44
• TPSA: 136.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669307) is (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)CCCCNC(=O)C1=C[C@@H](c2coc3ccccc23)C[C@@H](OCCCCO)O1.

What is the InChIKey of (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is OCXRIBSRUIGAES-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H35N3O6/c30-23-10-2-3-11-24(23)32-27(34)13-5-6-14-31-29(35)26-17-20(18-28(38-26)36-16-8-7-15-33)22-19-37-25-12-4-1-9-21(22)25/h1-4,9-12,17,19-20,28,33H,5-8,13-16,18,30H2,(H,31,35)(H,32,34)/t20-,28+/m1/s1.

What are the key properties of (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 4.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).