(2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid

C74H133N5O13 — CID 88586263

About (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 88586263) has the molecular formula C74H133N5O13 and a molecular weight of 1300.90 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 88586263
• Molecular Formula: C74H133N5O13
• Molecular Weight: 1300.90 g/mol
• Exact Mass: 1299.99
• IUPAC Name: (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(CCOCCCCCCNC(=O)C(C)(CC)COC(CC)CC(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(CCN(C)C)O1
• InChI: InChI=1S/C74H133N5O13/c1-8-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-53-74(54-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-9-2)91-65(51-57-79(6)7)66(92-74)52-59-89-58-47-41-40-45-56-76-71(87)73(5,11-4)61-90-62(10-3)60-67(80)75-55-46-42-48-63(69(83)84)77-72(88)78-64(70(85)86)49-50-68(81)82/h18-21,24-27,62-66H,8-17,22-23,28-61H2,1-7H3,(H,75,80)(H,76,87)(H,81,82)(H,83,84)(H,85,86)(H2,77,78,88)/b20-18-,21-19-,26-24-,27-25-/t62?,63-,64-,65?,66?,73?/m1/s1
• InChIKey: GLOXFRDRSZKQOJ-ZCUNDGALSA-N
• XLogP: 15.87
• TPSA: 251.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 63
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.90
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 88586263) is (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(CCOCCCCCCNC(=O)C(C)(CC)COC(CC)CC(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(CCN(C)C)O1.

What is the InChIKey of (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is GLOXFRDRSZKQOJ-ZCUNDGALSA-N. The full InChI is InChI=1S/C74H133N5O13/c1-8-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-53-74(54-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-9-2)91-65(51-57-79(6)7)66(92-74)52-59-89-58-47-41-40-45-56-76-71(87)73(5,11-4)61-90-62(10-3)60-67(80)75-55-46-42-48-63(69(83)84)77-72(88)78-64(70(85)86)49-50-68(81)82/h18-21,24-27,62-66H,8-17,22-23,28-61H2,1-7H3,(H,75,80)(H,76,87)(H,81,82)(H,83,84)(H,85,86)(H2,77,78,88)/b20-18-,21-19-,26-24-,27-25-/t62?,63-,64-,65?,66?,73?/m1/s1.

What are the key properties of (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1300.90 g/mol, XLogP of 15.87, 63 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-1-carboxy-5-[3-[2-[6-[2-[5-[2-(dimethylamino)ethyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxy]hexylcarbamoyl]-2-methylbutoxy]pentanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 88586263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).