methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

C50H92N4O11S — CID 14831711

About methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate (PubChem CID 14831711) has the molecular formula C50H92N4O11S and a molecular weight of 957.37 g/mol. Its IUPAC name is methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
• PubChem CID: 14831711
• Molecular Formula: C50H92N4O11S
• Molecular Weight: 957.37 g/mol
• Exact Mass: 956.65
• IUPAC Name: methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(N)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C50H92N4O11S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)49(62)66-50-43(53-38(5)56)45(44(58)41(35-55)65-50)64-37(4)48(61)52-36(3)47(60)54-40(46(51)59)33-34-42(57)63-6/h36-37,39-41,43-45,50,55,58H,7-35H2,1-6H3,(H2,51,59)(H,52,61)(H,53,56)(H,54,60)/t36-,37+,40+,41+,43+,44+,45+,50-/m0/s1
• InChIKey: KUSTXWLAPCPHCC-UIXXXTGBSA-N
• XLogP: 7.83
• TPSA: 232.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.37
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?

The IUPAC name of methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate (CID 14831711) is methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate.

What is the SMILES notation for methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?

The canonical SMILES for methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OC)C(N)=O)[C@H]1NC(C)=O.

What is the InChIKey of methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?

The InChIKey is KUSTXWLAPCPHCC-UIXXXTGBSA-N. The full InChI is InChI=1S/C50H92N4O11S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39(32-30-28-26-24-22-20-18-16-14-12-10-8-2)49(62)66-50-43(53-38(5)56)45(44(58)41(35-55)65-50)64-37(4)48(61)52-36(3)47(60)54-40(46(51)59)33-34-42(57)63-6/h36-37,39-41,43-45,50,55,58H,7-35H2,1-6H3,(H2,51,59)(H,52,61)(H,53,56)(H,54,60)/t36-,37+,40+,41+,43+,44+,45+,50-/m0/s1.

What are the key properties of methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate?

methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 957.37 g/mol, XLogP of 7.83, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecanoylsulfanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 14831711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).