[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate

C32H57N5O10S — CID 140870403

About [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate

[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate (PubChem CID 140870403) has the molecular formula C32H57N5O10S and a molecular weight of 703.90 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
• PubChem CID: 140870403
• Molecular Formula: C32H57N5O10S
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.38
• IUPAC Name: [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
• SMILES: CCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn(C2OC(CO)C(O)C(O)C2O)nn1)OC(=O)CCCCCCCC
• InChI: InChI=1S/C32H57N5O10S/c1-3-5-7-9-11-13-15-26(39)45-19-22(46-27(40)16-14-12-10-8-6-4-2)20-48-21-23(33)31(44)34-25-17-37(36-35-25)32-30(43)29(42)28(41)24(18-38)47-32/h17,22-24,28-30,32,38,41-43H,3-16,18-21,33H2,1-2H3,(H,34,44)/t22-,23-,24?,28?,29?,30?,32?/m1/s1
• InChIKey: UXNPJGKUNBQXRY-UAHUTEBISA-N
• XLogP: 2.21
• TPSA: 228.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

The IUPAC name of [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate (CID 140870403) is [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate.

What is the SMILES notation for [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

The canonical SMILES for [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn(C2OC(CO)C(O)C(O)C2O)nn1)OC(=O)CCCCCCCC.

What is the InChIKey of [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

The InChIKey is UXNPJGKUNBQXRY-UAHUTEBISA-N. The full InChI is InChI=1S/C32H57N5O10S/c1-3-5-7-9-11-13-15-26(39)45-19-22(46-27(40)16-14-12-10-8-6-4-2)20-48-21-23(33)31(44)34-25-17-37(36-35-25)32-30(43)29(42)28(41)24(18-38)47-32/h17,22-24,28-30,32,38,41-43H,3-16,18-21,33H2,1-2H3,(H,34,44)/t22-,23-,24?,28?,29?,30?,32?/m1/s1.

What are the key properties of [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate has a molecular weight of 703.90 g/mol, XLogP of 2.21, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate is sourced from PubChem (CID 140870403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).