4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide

C27H48N2O18S — CID 89085976

About 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide

4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide (PubChem CID 89085976) has the molecular formula C27H48N2O18S and a molecular weight of 720.74 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide.

Molecular Properties

• Compound Name: 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide
• PubChem CID: 89085976
• Molecular Formula: C27H48N2O18S
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.26
• IUPAC Name: 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide
• SMILES: O=C(CS)NCCCNC(=O)CCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C27H48N2O18S/c30-7-11-16(35)17(36)20(39)26(43-11)46-24-13(9-32)45-27(22(41)19(24)38)47-23-12(8-31)44-25(21(40)18(23)37)42-6-1-3-14(33)28-4-2-5-29-15(34)10-48/h11-13,16-27,30-32,35-41,48H,1-10H2,(H,28,33)(H,29,34)/t11?,12?,13?,16-,17?,18?,19?,20?,21?,22?,23+,24-,25+,26+,27-/m0/s1
• InChIKey: BVAPHBKFCNSNQE-YETFBAHUSA-N
• XLogP: -7.22
• TPSA: 315.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	-7.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide?

The IUPAC name of 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide (CID 89085976) is 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide.

What is the SMILES notation for 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide?

The canonical SMILES for 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide is O=C(CS)NCCCNC(=O)CCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)C(O)C3O)C(O)C2O)C(O)C1O.

What is the InChIKey of 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide?

The InChIKey is BVAPHBKFCNSNQE-YETFBAHUSA-N. The full InChI is InChI=1S/C27H48N2O18S/c30-7-11-16(35)17(36)20(39)26(43-11)46-24-13(9-32)45-27(22(41)19(24)38)47-23-12(8-31)44-25(21(40)18(23)37)42-6-1-3-14(33)28-4-2-5-29-15(34)10-48/h11-13,16-27,30-32,35-41,48H,1-10H2,(H,28,33)(H,29,34)/t11?,12?,13?,16-,17?,18?,19?,20?,21?,22?,23+,24-,25+,26+,27-/m0/s1.

What are the key properties of 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide?

4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide has a molecular weight of 720.74 g/mol, XLogP of -7.22, 17 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5S)-5-[(2S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[(2-sulfanylacetyl)amino]propyl]butanamide is sourced from PubChem (CID 89085976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).