N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide

C40H78N2O9S — CID 174082666

About N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide (PubChem CID 174082666) has the molecular formula C40H78N2O9S and a molecular weight of 763.14 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide
• PubChem CID: 174082666
• Molecular Formula: C40H78N2O9S
• Molecular Weight: 763.14 g/mol
• Exact Mass: 762.54
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CSCCC(N)=O)[C@H](O)C(O)C1O)[C@H](O)[C@@H](C)O
• InChI: InChI=1S/C40H78N2O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(45)42-32(36(46)31(2)43)29-50-40-39(49)38(48)37(47)33(51-40)30-52-28-27-34(41)44/h31-33,36-40,43,46-49H,3-30H2,1-2H3,(H2,41,44)(H,42,45)/t31-,32+,33?,36-,37+,38?,39?,40+/m1/s1
• InChIKey: XGILNOASUNGHTM-SALOLGLHSA-N
• XLogP: 6.03
• TPSA: 191.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.14
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide (CID 174082666) is N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CSCCC(N)=O)[C@H](O)C(O)C1O)[C@H](O)[C@@H](C)O.

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide?

The InChIKey is XGILNOASUNGHTM-SALOLGLHSA-N. The full InChI is InChI=1S/C40H78N2O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(45)42-32(36(46)31(2)43)29-50-40-39(49)38(48)37(47)33(51-40)30-52-28-27-34(41)44/h31-33,36-40,43,46-49H,3-30H2,1-2H3,(H2,41,44)(H,42,45)/t31-,32+,33?,36-,37+,38?,39?,40+/m1/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide?

N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide has a molecular weight of 763.14 g/mol, XLogP of 6.03, 35 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,5R)-6-[(3-amino-3-oxopropyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]hexacosanamide is sourced from PubChem (CID 174082666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).