[(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate

C31H55N5O9S — CID 140870341

About [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate

[(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate (PubChem CID 140870341) has the molecular formula C31H55N5O9S and a molecular weight of 673.87 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
• PubChem CID: 140870341
• Molecular Formula: C31H55N5O9S
• Molecular Weight: 673.87 g/mol
• Exact Mass: 673.37
• IUPAC Name: [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
• SMILES: CCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn([C@H]2OC(CO)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCC
• InChI: InChI=1S/C31H55N5O9S/c1-3-5-7-9-11-13-15-26(38)43-19-22(44-27(39)16-14-12-10-8-6-4-2)20-46-21-23(32)30(42)33-25-17-36(35-34-25)31-29(41)28(40)24(18-37)45-31/h17,22-24,28-29,31,37,40-41H,3-16,18-21,32H2,1-2H3,(H,33,42)/t22-,23-,24?,28-,29+,31+/m1/s1
• InChIKey: BMLMOEVLFCWBKN-IIYQDXKNSA-N
• XLogP: 2.84
• TPSA: 208.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.87
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

The IUPAC name of [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate (CID 140870341) is [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate.

What is the SMILES notation for [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

The canonical SMILES for [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn([C@H]2OC(CO)[C@@H](O)[C@@H]2O)nn1)OC(=O)CCCCCCCC.

What is the InChIKey of [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

The InChIKey is BMLMOEVLFCWBKN-IIYQDXKNSA-N. The full InChI is InChI=1S/C31H55N5O9S/c1-3-5-7-9-11-13-15-26(38)43-19-22(44-27(39)16-14-12-10-8-6-4-2)20-46-21-23(32)30(42)33-25-17-36(35-34-25)31-29(41)28(40)24(18-37)45-31/h17,22-24,28-29,31,37,40-41H,3-16,18-21,32H2,1-2H3,(H,33,42)/t22-,23-,24?,28-,29+,31+/m1/s1.

What are the key properties of [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate?

[(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate has a molecular weight of 673.87 g/mol, XLogP of 2.84, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate is sourced from PubChem (CID 140870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).