N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide

C39H70N4O10S3 — CID 144786307

About N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide

N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide (PubChem CID 144786307) has the molecular formula C39H70N4O10S3 and a molecular weight of 851.21 g/mol. Its IUPAC name is N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide.

Molecular Properties

• Compound Name: N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide
• PubChem CID: 144786307
• Molecular Formula: C39H70N4O10S3
• Molecular Weight: 851.21 g/mol
• Exact Mass: 850.43
• IUPAC Name: N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide
• SMILES: CCSC(=S)SC(C)(C#N)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC(C)(C)CC(C)(C)C(=O)NCCCCCO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C39H70N4O10S3/c1-12-55-34(54)56-39(11,25-40)17-16-27(45)41-21-18-36(5,6)51-23-19-37(7,8)53-38(9,10)24-35(3,4)33(49)42-20-14-13-15-22-50-32-28(43-26(2)44)29(46)30(47)31(48)52-32/h28-32,46-48H,12-24H2,1-11H3,(H,41,45)(H,42,49)(H,43,44)/t28-,29-,30-,31+,32-,39?/m1/s1
• InChIKey: RXNNTXIZOOMABQ-XNMXZWIYSA-N
• XLogP: 4.71
• TPSA: 208.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.21
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide?

The IUPAC name of N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide (CID 144786307) is N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide.

What is the SMILES notation for N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide?

The canonical SMILES for N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide is CCSC(=S)SC(C)(C#N)CCC(=O)NCCC(C)(C)OCCC(C)(C)OC(C)(C)CC(C)(C)C(=O)NCCCCCO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide?

The InChIKey is RXNNTXIZOOMABQ-XNMXZWIYSA-N. The full InChI is InChI=1S/C39H70N4O10S3/c1-12-55-34(54)56-39(11,25-40)17-16-27(45)41-21-18-36(5,6)51-23-19-37(7,8)53-38(9,10)24-35(3,4)33(49)42-20-14-13-15-22-50-32-28(43-26(2)44)29(46)30(47)31(48)52-32/h28-32,46-48H,12-24H2,1-11H3,(H,41,45)(H,42,49)(H,43,44)/t28-,29-,30-,31+,32-,39?/m1/s1.

What are the key properties of N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide?

N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide has a molecular weight of 851.21 g/mol, XLogP of 4.71, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxypentyl]-4-[4-[4-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2,2,4-trimethylpentanamide is sourced from PubChem (CID 144786307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).