[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate

C34H43N3O9S — CID 169408017

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 169408017) has the molecular formula C34H43N3O9S and a molecular weight of 669.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
• PubChem CID: 169408017
• Molecular Formula: C34H43N3O9S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.27
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=S)N[C@H](c2ccccc2)[C@@H](c2ccccc2)N2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H43N3O9S/c1-21(38)42-20-27-30(43-22(2)39)31(44-23(3)40)32(45-24(4)41)33(46-27)36-34(47)35-28(25-14-8-5-9-15-25)29(26-16-10-6-11-17-26)37-18-12-7-13-19-37/h5-6,8-11,14-17,27-33H,7,12-13,18-20H2,1-4H3,(H2,35,36,47)/t27-,28-,29-,30-,31+,32-,33-/m1/s1
• InChIKey: QGAQQBRYIUUTDI-SFWZGZGESA-N
• XLogP: 3.50
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate (CID 169408017) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)N[C@H](c2ccccc2)[C@@H](c2ccccc2)N2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate?

The InChIKey is QGAQQBRYIUUTDI-SFWZGZGESA-N. The full InChI is InChI=1S/C34H43N3O9S/c1-21(38)42-20-27-30(43-22(2)39)31(44-23(3)40)32(45-24(4)41)33(46-27)36-34(47)35-28(25-14-8-5-9-15-25)29(26-16-10-6-11-17-26)37-18-12-7-13-19-37/h5-6,8-11,14-17,27-33H,7,12-13,18-20H2,1-4H3,(H2,35,36,47)/t27-,28-,29-,30-,31+,32-,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 669.80 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-1,2-diphenyl-2-piperidin-1-ylethyl]carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 169408017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).