N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide

C39H46N2O13S — CID 121278416

About N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide

N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide (PubChem CID 121278416) has the molecular formula C39H46N2O13S and a molecular weight of 782.86 g/mol. Its IUPAC name is N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide.

Molecular Properties

• Compound Name: N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide
• PubChem CID: 121278416
• Molecular Formula: C39H46N2O13S
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.27
• IUPAC Name: N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide
• SMILES: C#CCOc1ccc(C(=O)CCC(=O)NC2C(O)[C@H](S[C@@H]3OC(CO)[C@H](O)C(NC(=O)CCC(=O)c4ccc(OCC#C)cc4)[C@@H]3O)O[C@H](CO)[C@@H]2C)cc1
• InChI: InChI=1S/C39H46N2O13S/c1-4-18-51-25-10-6-23(7-11-25)27(44)14-16-31(46)40-33-22(3)29(20-42)53-38(36(33)49)55-39-37(50)34(35(48)30(21-43)54-39)41-32(47)17-15-28(45)24-8-12-26(13-9-24)52-19-5-2/h1-2,6-13,22,29-30,33-39,42-43,48-50H,14-21H2,3H3,(H,40,46)(H,41,47)/t22-,29+,30?,33?,34?,35-,36?,37-,38-,39-/m0/s1
• InChIKey: ONPQJZJLNJKVGE-MBXJAENMSA-N
• XLogP: 0.19
• TPSA: 230.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide?

The IUPAC name of N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide (CID 121278416) is N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide.

What is the SMILES notation for N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide?

The canonical SMILES for N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide is C#CCOc1ccc(C(=O)CCC(=O)NC2C(O)[C@H](S[C@@H]3OC(CO)[C@H](O)C(NC(=O)CCC(=O)c4ccc(OCC#C)cc4)[C@@H]3O)O[C@H](CO)[C@@H]2C)cc1.

What is the InChIKey of N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide?

The InChIKey is ONPQJZJLNJKVGE-MBXJAENMSA-N. The full InChI is InChI=1S/C39H46N2O13S/c1-4-18-51-25-10-6-23(7-11-25)27(44)14-16-31(46)40-33-22(3)29(20-42)53-38(36(33)49)55-39-37(50)34(35(48)30(21-43)54-39)41-32(47)17-15-28(45)24-8-12-26(13-9-24)52-19-5-2/h1-2,6-13,22,29-30,33-39,42-43,48-50H,14-21H2,3H3,(H,40,46)(H,41,47)/t22-,29+,30?,33?,34?,35-,36?,37-,38-,39-/m0/s1.

What are the key properties of N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide?

N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide has a molecular weight of 782.86 g/mol, XLogP of 0.19, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R,6S)-2-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[4-oxo-4-(4-prop-2-ynoxyphenyl)butanoyl]amino]oxan-2-yl]sulfanyl-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-4-yl]-4-oxo-4-(4-prop-2-ynoxyphenyl)butanamide is sourced from PubChem (CID 121278416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).