N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide

C31H40N2O9S — CID 121306522

About N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide

N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide (PubChem CID 121306522) has the molecular formula C31H40N2O9S and a molecular weight of 616.73 g/mol. Its IUPAC name is N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide
• PubChem CID: 121306522
• Molecular Formula: C31H40N2O9S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.25
• IUPAC Name: N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide
• SMILES: CC(=O)N[C@@H]1C(O)C[C@](OCCCSCCC=O)(C(C)=O)OC1[C@H](O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H40N2O9S/c1-20(35)31(41-15-7-17-43-16-6-14-34)18-25(37)27(33-21(2)36)29(42-31)28(39)26(38)19-32-30(40)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-14,25-29,37-39H,6-7,15-19H2,1-2H3,(H,32,40)(H,33,36)/t25?,26-,27-,28-,29?,31-/m1/s1
• InChIKey: CEIVYDVQXNDLSU-LYDIKAQSSA-N
• XLogP: 1.47
• TPSA: 171.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

The IUPAC name of N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide (CID 121306522) is N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

The canonical SMILES for N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide is CC(=O)N[C@@H]1C(O)C[C@](OCCCSCCC=O)(C(C)=O)OC1[C@H](O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

The InChIKey is CEIVYDVQXNDLSU-LYDIKAQSSA-N. The full InChI is InChI=1S/C31H40N2O9S/c1-20(35)31(41-15-7-17-43-16-6-14-34)18-25(37)27(33-21(2)36)29(42-31)28(39)26(38)19-32-30(40)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-14,25-29,37-39H,6-7,15-19H2,1-2H3,(H,32,40)(H,33,36)/t25?,26-,27-,28-,29?,31-/m1/s1.

What are the key properties of N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide has a molecular weight of 616.73 g/mol, XLogP of 1.47, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3-[(3R,6R)-3-acetamido-6-acetyl-4-hydroxy-6-[3-(3-oxopropylsulfanyl)propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide is sourced from PubChem (CID 121306522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).