(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H36N4O8 — CID 175288451

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 175288451) has the molecular formula C21H36N4O8 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 175288451
• Molecular Formula: C21H36N4O8
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.25
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCCCCC(=O)OC(C)(O)C(OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
• InChI: InChI=1S/C21H36N4O8/c1-5-6-7-8-9-10-15(27)33-21(3,30)18(31-4)17-16(24-12(2)26)13(25-20(22)23)11-14(32-17)19(28)29/h11,13,16-18,30H,5-10H2,1-4H3,(H,24,26)(H,28,29)(H4,22,23,25)/t13-,16+,17+,18?,21?/m0/s1
• InChIKey: XNFURIYGKMAAJL-MBXHATJYSA-N
• XLogP: 0.13
• TPSA: 195.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 175288451) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCCCC(=O)OC(C)(O)C(OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is XNFURIYGKMAAJL-MBXHATJYSA-N. The full InChI is InChI=1S/C21H36N4O8/c1-5-6-7-8-9-10-15(27)33-21(3,30)18(31-4)17-16(24-12(2)26)13(25-20(22)23)11-14(32-17)19(28)29/h11,13,16-18,30H,5-10H2,1-4H3,(H,24,26)(H,28,29)(H4,22,23,25)/t13-,16+,17+,18?,21?/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 0.13, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 175288451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).