5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide

C22H40N2O12S2 — CID 102402240

About 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide

5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide (PubChem CID 102402240) has the molecular formula C22H40N2O12S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
• PubChem CID: 102402240
• Molecular Formula: C22H40N2O12S2
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.20
• IUPAC Name: 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide
• SMILES: O=C(CCCCSSCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C22H40N2O12S2/c25-9-11-15(29)17(31)19(33)21(35-11)23-13(27)5-1-3-7-37-38-8-4-2-6-14(28)24-22-20(34)18(32)16(30)12(10-26)36-22/h11-12,15-22,25-26,29-34H,1-10H2,(H,23,27)(H,24,28)/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
• InChIKey: VVEKIOFUICGOBX-NYKIBTIESA-N
• XLogP: -3.46
• TPSA: 238.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	-3.46
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 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?

The IUPAC name of 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide (CID 102402240) is 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide.

What is the SMILES notation for 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?

The canonical SMILES for 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide is O=C(CCCCSSCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?

The InChIKey is VVEKIOFUICGOBX-NYKIBTIESA-N. The full InChI is InChI=1S/C22H40N2O12S2/c25-9-11-15(29)17(31)19(33)21(35-11)23-13(27)5-1-3-7-37-38-8-4-2-6-14(28)24-22-20(34)18(32)16(30)12(10-26)36-22/h11-12,15-22,25-26,29-34H,1-10H2,(H,23,27)(H,24,28)/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1.

What are the key properties of 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide?

5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide has a molecular weight of 588.70 g/mol, XLogP of -3.46, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentyl]disulfanyl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanamide is sourced from PubChem (CID 102402240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).