(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

C28H47F3N4O10 — CID 157431631

About (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 157431631) has the molecular formula C28H47F3N4O10 and a molecular weight of 656.70 g/mol. Its IUPAC name is (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 157431631
• Molecular Formula: C28H47F3N4O10
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.32
• IUPAC Name: (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCCCCCC(=O)OCC(O)C(O)[C@@H]1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H46N4O8.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(33)37-16-19(32)23(34)24-22(29-17(2)31)18(30-26(27)28)15-20(38-24)25(35)36;3-2(4,5)1(6)7/h15,18-19,22-24,32,34H,3-14,16H2,1-2H3,(H,29,31)(H,35,36)(H4,27,28,30);(H,6,7)/t18?,19?,22?,23?,24-;/m1./s1
• InChIKey: KIUZDFMZLNJRHH-NXUKGITJSA-N
• XLogP: 2.10
• TPSA: 244.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 157431631) is (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCC(=O)OCC(O)C(O)[C@@H]1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KIUZDFMZLNJRHH-NXUKGITJSA-N. The full InChI is InChI=1S/C26H46N4O8.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(33)37-16-19(32)23(34)24-22(29-17(2)31)18(30-26(27)28)15-20(38-24)25(35)36;3-2(4,5)1(6)7/h15,18-19,22-24,32,34H,3-14,16H2,1-2H3,(H,29,31)(H,35,36)(H4,27,28,30);(H,6,7)/t18?,19?,22?,23?,24-;/m1./s1.

What are the key properties of (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 656.70 g/mol, XLogP of 2.10, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157431631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).