(2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C23H36N4O11 — CID 10230736

About (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10230736) has the molecular formula C23H36N4O11 and a molecular weight of 544.56 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10230736
• Molecular Formula: C23H36N4O11
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.24
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CCCCCC(=O)OC(C)OC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@@H]2OCC[C@@H](O)[C@H]2O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C23H36N4O11/c1-4-5-6-7-16(30)36-12(3)37-23(34)27-22(24)26-13-10-15(21(32)33)38-19(17(13)25-11(2)28)20-18(31)14(29)8-9-35-20/h10,12-14,17-20,29,31H,4-9H2,1-3H3,(H,25,28)(H,32,33)(H3,24,26,27,34)/t12?,13-,14+,17+,18+,19+,20+/m0/s1
• InChIKey: HCZUIKAWOLYNCG-BOTZDSMOSA-N
• XLogP: -0.75
• TPSA: 228.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10230736) is (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCC(=O)OC(C)OC(=O)N/C(N)=N/[C@H]1C=C(C(=O)O)O[C@@H]([C@@H]2OCC[C@@H](O)[C@H]2O)[C@@H]1NC(C)=O.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is HCZUIKAWOLYNCG-BOTZDSMOSA-N. The full InChI is InChI=1S/C23H36N4O11/c1-4-5-6-7-16(30)36-12(3)37-23(34)27-22(24)26-13-10-15(21(32)33)38-19(17(13)25-11(2)28)20-18(31)14(29)8-9-35-20/h10,12-14,17-20,29,31H,4-9H2,1-3H3,(H,25,28)(H,32,33)(H3,24,26,27,34)/t12?,13-,14+,17+,18+,19+,20+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of -0.75, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-[[amino-(1-hexanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10230736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).