[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)

C62H104F6N14O12 — CID 50917388

About [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)

[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50917388) has the molecular formula C62H104F6N14O12 and a molecular weight of 1351.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50917388
• Molecular Formula: C62H104F6N14O12
• Molecular Weight: 1351.59 g/mol
• Exact Mass: 1350.79
• IUPAC Name: [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC/C=C\CCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@H](CCCCN=C(N)N)N=C(N)N)nn2)O[C@H]1n1ccc(=O)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C58H102N14O8.2C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-64-57(76)79-50-48(45-71-44-46(69-70-71)43-66-52(74)47(67-55(61)62)37-33-36-39-63-54(59)60)78-53(72-42-38-49(73)68-56(72)75)51(50)80-58(77)65-41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*3-2(4,5)1(6)7/h17-20,38,42,44,47-48,50-51,53H,3-16,21-37,39-41,43,45H2,1-2H3,(H,64,76)(H,65,77)(H,66,74)(H4,59,60,63)(H4,61,62,67)(H,68,73,75);2*(H,6,7)/b19-17-,20-18-;;/t47-,48+,50+,51+,53+;;/m0../s1
• InChIKey: KKVUAKLYMDXFIR-IHQFXLRUSA-N
• XLogP: 9.96
• TPSA: 403.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.59
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 50917388) is [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid) is CCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC/C=C\CCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@H](CCCCN=C(N)N)N=C(N)N)nn2)O[C@H]1n1ccc(=O)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KKVUAKLYMDXFIR-IHQFXLRUSA-N. The full InChI is InChI=1S/C58H102N14O8.2C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-64-57(76)79-50-48(45-71-44-46(69-70-71)43-66-52(74)47(67-55(61)62)37-33-36-39-63-54(59)60)78-53(72-42-38-49(73)68-56(72)75)51(50)80-58(77)65-41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*3-2(4,5)1(6)7/h17-20,38,42,44,47-48,50-51,53H,3-16,21-37,39-41,43,45H2,1-2H3,(H,64,76)(H,65,77)(H,66,74)(H4,59,60,63)(H4,61,62,67)(H,68,73,75);2*(H,6,7)/b19-17-,20-18-;;/t47-,48+,50+,51+,53+;;/m0../s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)?

[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1351.59 g/mol, XLogP of 9.96, 46 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50917388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).