(2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide

C66H114N4O8 — CID 176550054

About (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide

(2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide (PubChem CID 176550054) has the molecular formula C66H114N4O8 and a molecular weight of 1091.66 g/mol. Its IUPAC name is (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide
• PubChem CID: 176550054
• Molecular Formula: C66H114N4O8
• Molecular Weight: 1091.66 g/mol
• Exact Mass: 1090.86
• IUPAC Name: (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide
• SMILES: CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCOCCOCCNC(=O)CC[C@H](N)C(=O)NCCCCCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C66H114N4O8/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37-61(71)68-44-47-74-49-51-76-52-50-75-48-45-69-62(72)39-38-60(67)65(73)70-43-27-24-25-28-46-77-63-56(6)57(7)64-59(58(63)8)40-42-66(9,78-64)41-31-36-55(5)35-30-34-54(4)33-29-32-53(2)3/h12-13,15-16,18-19,21-22,53-55,60H,10-11,14,17,20,23-52,67H2,1-9H3,(H,68,71)(H,69,72)(H,70,73)/b13-12-,16-15-,19-18-,22-21-/t54-,55-,60+,66-/m1/s1
• InChIKey: WRVDSYRFKYJVPX-LKJJRLOHSA-N
• XLogP: 13.95
• TPSA: 159.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.66
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide (CID 176550054) is (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide is CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCOCCOCCNC(=O)CC[C@H](N)C(=O)NCCCCCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide?

The InChIKey is WRVDSYRFKYJVPX-LKJJRLOHSA-N. The full InChI is InChI=1S/C66H114N4O8/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-37-61(71)68-44-47-74-49-51-76-52-50-75-48-45-69-62(72)39-38-60(67)65(73)70-43-27-24-25-28-46-77-63-56(6)57(7)64-59(58(63)8)40-42-66(9,78-64)41-31-36-55(5)35-30-34-54(4)33-29-32-53(2)3/h12-13,15-16,18-19,21-22,53-55,60H,10-11,14,17,20,23-52,67H2,1-9H3,(H,68,71)(H,69,72)(H,70,73)/b13-12-,16-15-,19-18-,22-21-/t54-,55-,60+,66-/m1/s1.

What are the key properties of (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide?

(2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide has a molecular weight of 1091.66 g/mol, XLogP of 13.95, 48 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide is sourced from PubChem (CID 176550054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).