[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)

C40H64F6N10O12 — CID 50917928

About [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)

[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50917928) has the molecular formula C40H64F6N10O12 and a molecular weight of 991.00 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50917928
• Molecular Formula: C40H64F6N10O12
• Molecular Weight: 991.00 g/mol
• Exact Mass: 990.46
• IUPAC Name: [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@@H](N)CCCCN)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/C36H62N10O8.2C2HF3O2/c1-3-5-7-9-11-15-20-39-35(50)53-30-28(25-45-24-26(43-44-45)23-41-32(48)27(38)17-13-14-19-37)52-33(46-22-18-29(47)42-34(46)49)31(30)54-36(51)40-21-16-12-10-8-6-4-2;2*3-2(4,5)1(6)7/h18,22,24,27-28,30-31,33H,3-17,19-21,23,25,37-38H2,1-2H3,(H,39,50)(H,40,51)(H,41,48)(H,42,47,49);2*(H,6,7)/t27-,28+,30+,31+,33+;;/m0../s1
• InChIKey: PHXMIBUZIAVMRK-RIRLYHEJSA-N
• XLogP: 3.98
• TPSA: 327.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.00
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid) (CID 50917928) is [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid) is CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@@H](N)CCCCN)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-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PHXMIBUZIAVMRK-RIRLYHEJSA-N. The full InChI is InChI=1S/C36H62N10O8.2C2HF3O2/c1-3-5-7-9-11-15-20-39-35(50)53-30-28(25-45-24-26(43-44-45)23-41-32(48)27(38)17-13-14-19-37)52-33(46-22-18-29(47)42-34(46)49)31(30)54-36(51)40-21-16-12-10-8-6-4-2;2*3-2(4,5)1(6)7/h18,22,24,27-28,30-31,33H,3-17,19-21,23,25,37-38H2,1-2H3,(H,39,50)(H,40,51)(H,41,48)(H,42,47,49);2*(H,6,7)/t27-,28+,30+,31+,33+;;/m0../s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)?

[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 991.00 g/mol, XLogP of 3.98, 26 rotatable bonds, 8 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-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50917928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).