(2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid

C24H42N2O14S2 — CID 70464797

About (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid

(2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid (PubChem CID 70464797) has the molecular formula C24H42N2O14S2 and a molecular weight of 646.73 g/mol. Its IUPAC name is (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
• PubChem CID: 70464797
• Molecular Formula: C24H42N2O14S2
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.21
• IUPAC Name: (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
• SMILES: O=C(CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCC[C@@H](NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C24H42N2O14S2/c27-9-12-16(31)18(33)20(35)23(39-12)41-7-4-14(29)25-6-2-1-3-11(22(37)38)26-15(30)5-8-42-24-21(36)19(34)17(32)13(10-28)40-24/h11-13,16-21,23-24,27-28,31-36H,1-10H2,(H,25,29)(H,26,30)(H,37,38)/t11-,12-,13-,16-,17-,18+,19+,20+,21+,23-,24-/m1/s1
• InChIKey: YDLVBYLSUOZKSI-SUGGQOCPSA-N
• XLogP: -4.31
• TPSA: 275.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?

The IUPAC name of (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid (CID 70464797) is (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid.

What is the SMILES notation for (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?

The canonical SMILES for (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid is O=C(CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCC[C@@H](NC(=O)CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O.

What is the InChIKey of (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?

The InChIKey is YDLVBYLSUOZKSI-SUGGQOCPSA-N. The full InChI is InChI=1S/C24H42N2O14S2/c27-9-12-16(31)18(33)20(35)23(39-12)41-7-4-14(29)25-6-2-1-3-11(22(37)38)26-15(30)5-8-42-24-21(36)19(34)17(32)13(10-28)40-24/h11-13,16-21,23-24,27-28,31-36H,1-10H2,(H,25,29)(H,26,30)(H,37,38)/t11-,12-,13-,16-,17-,18+,19+,20+,21+,23-,24-/m1/s1.

What are the key properties of (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?

(2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid has a molecular weight of 646.73 g/mol, XLogP of -4.31, 17 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid is sourced from PubChem (CID 70464797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).