(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid

C45H76BrN3O13 — CID 157268251

About (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid (PubChem CID 157268251) has the molecular formula C45H76BrN3O13 and a molecular weight of 947.01 g/mol. Its IUPAC name is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid.

Molecular Properties

• Compound Name: (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid
• PubChem CID: 157268251
• Molecular Formula: C45H76BrN3O13
• Molecular Weight: 947.01 g/mol
• Exact Mass: 945.46
• IUPAC Name: (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid
• SMILES: CCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.COCCOCC(=O)CCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O
• InChI: InChI=1S/C25H41NO4.C20H35BrN2O9/c1-2-20-26-24(27)15-13-11-9-7-5-3-4-6-8-10-12-14-21-30-23-18-16-22(17-19-23)25(28)29;1-29-9-10-31-14-16(24)5-4-8-30-11-12-32-15-19(26)23-17(20(27)28)6-2-3-7-22-18(25)13-21/h16-19H,2-15,20-21H2,1H3,(H,26,27)(H,28,29);17H,2-15H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t;17-/m.1/s1
• InChIKey: AYFWHSDKHQNIGC-HRWXGAKPSA-N
• XLogP: 6.64
• TPSA: 225.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.01
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid?

The IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid (CID 157268251) is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid.

What is the SMILES notation for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid?

The canonical SMILES for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid is CCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.COCCOCC(=O)CCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O.

What is the InChIKey of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid?

The InChIKey is AYFWHSDKHQNIGC-HRWXGAKPSA-N. The full InChI is InChI=1S/C25H41NO4.C20H35BrN2O9/c1-2-20-26-24(27)15-13-11-9-7-5-3-4-6-8-10-12-14-21-30-23-18-16-22(17-19-23)25(28)29;1-29-9-10-31-14-16(24)5-4-8-30-11-12-32-15-19(26)23-17(20(27)28)6-2-3-7-22-18(25)13-21/h16-19H,2-15,20-21H2,1H3,(H,26,27)(H,28,29);17H,2-15H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t;17-/m.1/s1.

What are the key properties of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid?

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid has a molecular weight of 947.01 g/mol, XLogP of 6.64, 41 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid is sourced from PubChem (CID 157268251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).