[(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate

C53H97N5O11S — CID 121472444

About [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate

[(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate (PubChem CID 121472444) has the molecular formula C53H97N5O11S and a molecular weight of 1012.45 g/mol. Its IUPAC name is [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
• PubChem CID: 121472444
• Molecular Formula: C53H97N5O11S
• Molecular Weight: 1012.45 g/mol
• Exact Mass: 1011.69
• IUPAC Name: [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)C(=O)Nc1cn(CC2OC(O)C(O)C(O)C2O)nn1
• InChI: InChI=1S/C53H97N5O11S/c1-4-7-10-13-16-19-22-25-28-31-34-46(59)54-43(52(65)55-45-38-58(57-56-45)37-44-49(62)50(63)51(64)53(66)69-44)41-70-40-42(68-48(61)36-33-30-27-24-21-18-15-12-9-6-3)39-67-47(60)35-32-29-26-23-20-17-14-11-8-5-2/h38,42-44,49-51,53,62-64,66H,4-37,39-41H2,1-3H3,(H,54,59)(H,55,65)/t42-,43-,44?,49?,50?,51?,53?/m1/s1
• InChIKey: GKKGKUSDBDNVPE-ACFJQSDASA-N
• XLogP: 9.62
• TPSA: 231.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.45
LogP ≤ 5	9.62
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)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate?

The IUPAC name of [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate (CID 121472444) is [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate.

What is the SMILES notation for [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate?

The canonical SMILES for [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate is CCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)C(=O)Nc1cn(CC2OC(O)C(O)C(O)C2O)nn1.

What is the InChIKey of [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate?

The InChIKey is GKKGKUSDBDNVPE-ACFJQSDASA-N. The full InChI is InChI=1S/C53H97N5O11S/c1-4-7-10-13-16-19-22-25-28-31-34-46(59)54-43(52(65)55-45-38-58(57-56-45)37-44-49(62)50(63)51(64)53(66)69-44)41-70-40-42(68-48(61)36-33-30-27-24-21-18-15-12-9-6-3)39-67-47(60)35-32-29-26-23-20-17-14-11-8-5-2/h38,42-44,49-51,53,62-64,66H,4-37,39-41H2,1-3H3,(H,54,59)(H,55,65)/t42-,43-,44?,49?,50?,51?,53?/m1/s1.

What are the key properties of [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate?

[(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate has a molecular weight of 1012.45 g/mol, XLogP of 9.62, 45 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate is sourced from PubChem (CID 121472444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).