N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide

C30H48N4O11S2 — CID 90260141

About N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide

N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 90260141) has the molecular formula C30H48N4O11S2 and a molecular weight of 704.86 g/mol. Its IUPAC name is N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
• PubChem CID: 90260141
• Molecular Formula: C30H48N4O11S2
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.28
• IUPAC Name: N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
• SMILES: CC(=O)NC(CNc1cccc(NC(=O)CCCCC2CCSS2)c1)C(O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO
• InChI: InChI=1S/C30H48N4O11S2/c1-16(37)32-21(13-31-18-6-5-7-19(12-18)34-24(40)9-4-3-8-20-10-11-46-47-20)26(41)29(22(39)14-35)45-30-25(33-17(2)38)28(43)27(42)23(15-36)44-30/h5-7,12,20-23,25-31,35-36,39,41-43H,3-4,8-11,13-15H2,1-2H3,(H,32,37)(H,33,38)(H,34,40)
• InChIKey: XLEQBHQRPVOZNP-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 239.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?

The IUPAC name of N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide (CID 90260141) is N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide.

What is the SMILES notation for N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?

The canonical SMILES for N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide is CC(=O)NC(CNc1cccc(NC(=O)CCCCC2CCSS2)c1)C(O)C(OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)CO.

What is the InChIKey of N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?

The InChIKey is XLEQBHQRPVOZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O11S2/c1-16(37)32-21(13-31-18-6-5-7-19(12-18)34-24(40)9-4-3-8-20-10-11-46-47-20)26(41)29(22(39)14-35)45-30-25(33-17(2)38)28(43)27(42)23(15-36)44-30/h5-7,12,20-23,25-31,35-36,39,41-43H,3-4,8-11,13-15H2,1-2H3,(H,32,37)(H,33,38)(H,34,40).

What are the key properties of N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide?

N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 704.86 g/mol, XLogP of -0.70, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 90260141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).