(2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid

C46H85N3O14 — CID 160773259

About (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid

(2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid (PubChem CID 160773259) has the molecular formula C46H85N3O14 and a molecular weight of 904.19 g/mol. Its IUPAC name is (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid
• PubChem CID: 160773259
• Molecular Formula: C46H85N3O14
• Molecular Weight: 904.19 g/mol
• Exact Mass: 903.60
• IUPAC Name: (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid
• SMILES: CCC(=O)CCCOCCOCC(=O)NCCCC[C@H](NC)C(=O)O.COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C29H53NO8.C17H32N2O6/c1-37-22-23-38-21-20-30-27(32)19-18-25(29(35)36)24-26(31)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-28(33)34;1-3-14(20)7-6-10-24-11-12-25-13-16(21)19-9-5-4-8-15(18-2)17(22)23/h25H,2-24H2,1H3,(H,30,32)(H,33,34)(H,35,36);15,18H,3-13H2,1-2H3,(H,19,21)(H,22,23)/t25-;15-/m10/s1
• InChIKey: RZPILCKGQDHJJL-GXAMHQFGSA-N
• XLogP: 6.27
• TPSA: 253.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	904.19
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid?

The IUPAC name of (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid (CID 160773259) is (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid is CCC(=O)CCCOCCOCC(=O)NCCCC[C@H](NC)C(=O)O.COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid?

The InChIKey is RZPILCKGQDHJJL-GXAMHQFGSA-N. The full InChI is InChI=1S/C29H53NO8.C17H32N2O6/c1-37-22-23-38-21-20-30-27(32)19-18-25(29(35)36)24-26(31)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-28(33)34;1-3-14(20)7-6-10-24-11-12-25-13-16(21)19-9-5-4-8-15(18-2)17(22)23/h25H,2-24H2,1H3,(H,30,32)(H,33,34)(H,35,36);15,18H,3-13H2,1-2H3,(H,19,21)(H,22,23)/t25-;15-/m10/s1.

What are the key properties of (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid?

(2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 904.19 g/mol, XLogP of 6.27, 46 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 160773259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).