(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid

C87H151Br2N5O26 — CID 159894916

About (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid (PubChem CID 159894916) has the molecular formula C87H151Br2N5O26 and a molecular weight of 1842.98 g/mol. Its IUPAC name is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
• PubChem CID: 159894916
• Molecular Formula: C87H151Br2N5O26
• Molecular Weight: 1842.98 g/mol
• Exact Mass: 1839.90
• IUPAC Name: (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
• SMILES: CCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.CCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCC(=O)NCCCC(=O)CBr.CCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O
• InChI: InChI=1S/C32H57NO9.C30H49NO7.C14H25BrN2O6.C11H20BrNO4/c1-2-28(34)26-42-24-23-41-22-21-33-30(36)20-19-27(32(39)40)25-29(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-31(37)38;1-2-27(32)25-37-24-23-36-22-20-31-29(33)15-13-11-9-7-5-3-4-6-8-10-12-14-21-38-28-18-16-26(17-19-28)30(34)35;1-2-22-7-8-23-10-13(19)17-11(14(20)21)5-3-4-6-16-12(18)9-15;1-2-16-6-7-17-9-11(15)13-5-3-4-10(14)8-12/h27H,2-26H2,1H3,(H,33,36)(H,37,38)(H,39,40);16-19H,2-15,20-25H2,1H3,(H,31,33)(H,34,35);11H,2-10H2,1H3,(H,16,18)(H,17,19)(H,20,21);2-9H2,1H3,(H,13,15)/t27-;;11-;/m1.1./s1
• InChIKey: NVFJISFRAMDKND-KPAOIDQMSA-N
• XLogP: 13.03
• TPSA: 446.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 83
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.98
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?

The IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid (CID 159894916) is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid.

What is the SMILES notation for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?

The canonical SMILES for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid is CCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.CCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCC(=O)NCCCC(=O)CBr.CCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O.

What is the InChIKey of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?

The InChIKey is NVFJISFRAMDKND-KPAOIDQMSA-N. The full InChI is InChI=1S/C32H57NO9.C30H49NO7.C14H25BrN2O6.C11H20BrNO4/c1-2-28(34)26-42-24-23-41-22-21-33-30(36)20-19-27(32(39)40)25-29(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-31(37)38;1-2-27(32)25-37-24-23-36-22-20-31-29(33)15-13-11-9-7-5-3-4-6-8-10-12-14-21-38-28-18-16-26(17-19-28)30(34)35;1-2-22-7-8-23-10-13(19)17-11(14(20)21)5-3-4-6-16-12(18)9-15;1-2-16-6-7-17-9-11(15)13-5-3-4-10(14)8-12/h27H,2-26H2,1H3,(H,33,36)(H,37,38)(H,39,40);16-19H,2-15,20-25H2,1H3,(H,31,33)(H,34,35);11H,2-10H2,1H3,(H,16,18)(H,17,19)(H,20,21);2-9H2,1H3,(H,13,15)/t27-;;11-;/m1.1./s1.

What are the key properties of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid has a molecular weight of 1842.98 g/mol, XLogP of 13.03, 83 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid is sourced from PubChem (CID 159894916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).