(2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

C24H40F3N5O7 — CID 70197045

About (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

(2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70197045) has the molecular formula C24H40F3N5O7 and a molecular weight of 567.61 g/mol. Its IUPAC name is (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70197045
• Molecular Formula: C24H40F3N5O7
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.29
• IUPAC Name: (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCN(CCC)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/C22H39N5O5.C2HF3O2/c1-4-6-7-8-9-10-11-13-27(12-5-2)20(29)19-18(25-15(3)28)16(26-22(23)24)14-17(32-19)21(30)31;3-2(4,5)1(6)7/h14,16,18-19H,4-13H2,1-3H3,(H,25,28)(H,30,31)(H4,23,24,26);(H,6,7)/t16?,18?,19-;/m1./s1
• InChIKey: JQKPWCSHOJDAPX-PTQFTOPWSA-N
• XLogP: 2.12
• TPSA: 197.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70197045) is (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-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-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCN(CCC)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-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JQKPWCSHOJDAPX-PTQFTOPWSA-N. The full InChI is InChI=1S/C22H39N5O5.C2HF3O2/c1-4-6-7-8-9-10-11-13-27(12-5-2)20(29)19-18(25-15(3)28)16(26-22(23)24)14-17(32-19)21(30)31;3-2(4,5)1(6)7/h14,16,18-19H,4-13H2,1-3H3,(H,25,28)(H,30,31)(H4,23,24,26);(H,6,7)/t16?,18?,19-;/m1./s1.

What are the key properties of (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?

(2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.61 g/mol, XLogP of 2.12, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70197045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).