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

C23H40N2O14S2 — CID 57035602

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

(2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid (PubChem CID 57035602) has the molecular formula C23H40N2O14S2 and a molecular weight of 632.71 g/mol. Its IUPAC name is (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid
• PubChem CID: 57035602
• Molecular Formula: C23H40N2O14S2
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.19
• IUPAC Name: (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid
• SMILES: O=C(CCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCC[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/C23H40N2O14S2/c26-8-11-15(30)17(32)19(34)22(38-11)40-6-3-13(28)24-5-1-2-10(21(36)37)25-14(29)4-7-41-23-20(35)18(33)16(31)12(9-27)39-23/h10-12,15-20,22-23,26-27,30-35H,1-9H2,(H,24,28)(H,25,29)(H,36,37)/t10-,11+,12+,15+,16+,17-,18-,19-,20-,22+,23+/m0/s1
• InChIKey: WTMXTWTZEWOYLV-UABCEKQSSA-N
• XLogP: -4.70
• TPSA: 275.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	-4.70
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 (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid?

The IUPAC name of (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid (CID 57035602) is (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid.

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

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

The InChIKey is WTMXTWTZEWOYLV-UABCEKQSSA-N. The full InChI is InChI=1S/C23H40N2O14S2/c26-8-11-15(30)17(32)19(34)22(38-11)40-6-3-13(28)24-5-1-2-10(21(36)37)25-14(29)4-7-41-23-20(35)18(33)16(31)12(9-27)39-23/h10-12,15-20,22-23,26-27,30-35H,1-9H2,(H,24,28)(H,25,29)(H,36,37)/t10-,11+,12+,15+,16+,17-,18-,19-,20-,22+,23+/m0/s1.

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

(2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid has a molecular weight of 632.71 g/mol, XLogP of -4.70, 16 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid is sourced from PubChem (CID 57035602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).