4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid

C24H35ClN4O5 — CID 157040581

About 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid

4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid (PubChem CID 157040581) has the molecular formula C24H35ClN4O5 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
• PubChem CID: 157040581
• Molecular Formula: C24H35ClN4O5
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.23
• IUPAC Name: 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid
• SMILES: Nc1c(Cl)cc(C(=O)NC2CCN(CCCCCC(=O)NCCCC(=O)O)CC2)c2c1CCO2
• InChI: InChI=1S/C24H35ClN4O5/c25-19-15-18(23-17(22(19)26)9-14-34-23)24(33)28-16-7-12-29(13-8-16)11-3-1-2-5-20(30)27-10-4-6-21(31)32/h15-16H,1-14,26H2,(H,27,30)(H,28,33)(H,31,32)
• InChIKey: GGSZDQDRPQLVCS-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid?

The IUPAC name of 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid (CID 157040581) is 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid.

What is the SMILES notation for 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid?

The canonical SMILES for 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid is Nc1c(Cl)cc(C(=O)NC2CCN(CCCCCC(=O)NCCCC(=O)O)CC2)c2c1CCO2.

What is the InChIKey of 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid?

The InChIKey is GGSZDQDRPQLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O5/c25-19-15-18(23-17(22(19)26)9-14-34-23)24(33)28-16-7-12-29(13-8-16)11-3-1-2-5-20(30)27-10-4-6-21(31)32/h15-16H,1-14,26H2,(H,27,30)(H,28,33)(H,31,32).

What are the key properties of 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid?

4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid has a molecular weight of 495.02 g/mol, XLogP of 2.59, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]piperidin-1-yl]hexanoylamino]butanoic acid is sourced from PubChem (CID 157040581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).