(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C34H60N8O14 — CID 166628164

About (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 166628164) has the molecular formula C34H60N8O14 and a molecular weight of 804.90 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 166628164
• Molecular Formula: C34H60N8O14
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.42
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCCCn1cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)nn1
• InChI: InChI=1S/C34H60N8O14/c1-3-4-5-6-8-42-21-25(40-41-42)23-54-19-18-53-17-16-52-15-14-51-13-12-50-11-10-49-9-7-37-34(48)56-30(27(45)22-43)31-29(38-24(2)44)26(39-33(35)36)20-28(55-31)32(46)47/h20-21,26-27,29-31,43,45H,3-19,22-23H2,1-2H3,(H,37,48)(H,38,44)(H,46,47)(H4,35,36,39)/t26-,27+,29+,30+,31+/m0/s1
• InChIKey: DGWYUHIUCXWCFC-KCLYVBLVSA-N
• XLogP: -1.58
• TPSA: 304.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 166628164) is (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCCn1cc(COCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]2OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]2NC(C)=O)[C@H](O)CO)nn1.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is DGWYUHIUCXWCFC-KCLYVBLVSA-N. The full InChI is InChI=1S/C34H60N8O14/c1-3-4-5-6-8-42-21-25(40-41-42)23-54-19-18-53-17-16-52-15-14-51-13-12-50-11-10-49-9-7-37-34(48)56-30(27(45)22-43)31-29(38-24(2)44)26(39-33(35)36)20-28(55-31)32(46)47/h20-21,26-27,29-31,43,45H,3-19,22-23H2,1-2H3,(H,37,48)(H,38,44)(H,46,47)(H4,35,36,39)/t26-,27+,29+,30+,31+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 804.90 g/mol, XLogP of -1.58, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-[2-[2-[2-[2-[2-[2-[(1-hexyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 166628164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).