8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid

C₃₃H₅₄ClN₅O₆ — CID 157040521

About 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid

8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid (PubChem CID 157040521) has the molecular formula C₃₃H₅₄ClN₅O₆ and a molecular weight of 652.28 g/mol. Its IUPAC name is 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
• PubChem CID: 157040521
• Molecular Formula: C₃₃H₅₄ClN₅O₆
• Molecular Weight: 652.28 g/mol
• Exact Mass: 651.38
• IUPAC Name: 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NC2CCN(CCCCCCCC(=O)O)CC2)C[C@@H]1OC
• InChI: InChI=1S/C33H54ClN5O6/c1-44-29-22-27(35)26(34)21-25(29)33(43)37-28-15-20-39(23-30(28)45-2)17-10-6-7-11-31(40)36-24-13-18-38(19-14-24)16-9-5-3-4-8-12-32(41)42/h21-22,24,28,30H,3-20,23,35H2,1-2H3,(H,36,40)(H,37,43)(H,41,42)/t28-,30+/m1/s1
• InChIKey: ALNZNXFEPZPCFQ-DGPALRBDSA-N
• XLogP: 4.32
• TPSA: 146.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.28
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid?

The IUPAC name of 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid (CID 157040521) is 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid.

What is the SMILES notation for 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid?

The canonical SMILES for 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)NC2CCN(CCCCCCCC(=O)O)CC2)C[C@@H]1OC.

What is the InChIKey of 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid?

The InChIKey is ALNZNXFEPZPCFQ-DGPALRBDSA-N. The full InChI is InChI=1S/C33H54ClN5O6/c1-44-29-22-27(35)26(34)21-25(29)33(43)37-28-15-20-39(23-30(28)45-2)17-10-6-7-11-31(40)36-24-13-18-38(19-14-24)16-9-5-3-4-8-12-32(41)42/h21-22,24,28,30H,3-20,23,35H2,1-2H3,(H,36,40)(H,37,43)(H,41,42)/t28-,30+/m1/s1.

What are the key properties of 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid?

8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid has a molecular weight of 652.28 g/mol, XLogP of 4.32, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid is sourced from PubChem (CID 157040521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157040521 — identifiers, structure, computed properties (public domain)

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