[(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate

C81H144N10O33P- — CID 165068541

About [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 165068541) has the molecular formula C81H144N10O33P- and a molecular weight of 1817.05 g/mol. Its IUPAC name is [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate
• PubChem CID: 165068541
• Molecular Formula: C81H144N10O33P-
• Molecular Weight: 1817.05 g/mol
• Exact Mass: 1815.96
• IUPAC Name: [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate
• SMILES: COP(=O)([O-])OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C81H145N10O33P/c1-53-43-57(49-121-125(112,113)114-5)91(45-53)68(105)27-13-11-9-7-6-8-10-12-23-58(98)44-81(50-115-40-28-65(102)85-34-20-31-82-62(99)24-14-17-37-118-78-69(88-54(2)95)75(109)72(106)59(46-92)122-78,51-116-41-29-66(103)86-35-21-32-83-63(100)25-15-18-38-119-79-70(89-55(3)96)76(110)73(107)60(47-93)123-79)52-117-42-30-67(104)87-36-22-33-84-64(101)26-16-19-39-120-80-71(90-56(4)97)77(111)74(108)61(48-94)124-80/h53,57,59-61,69-80,92-94,106-111H,6-52H2,1-5H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,95)(H,89,96)(H,90,97)(H,112,113)/p-1/t53-,57+,59?,60?,61?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?/m1/s1
• InChIKey: SJFJJMVBOMAZIK-KPKYFFBVSA-M
• XLogP: -3.32
• TPSA: 623.01 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 68
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.05
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate?

The IUPAC name of [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate (CID 165068541) is [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate.

What is the SMILES notation for [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate?

The canonical SMILES for [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate?

The InChIKey is SJFJJMVBOMAZIK-KPKYFFBVSA-M. The full InChI is InChI=1S/C81H145N10O33P/c1-53-43-57(49-121-125(112,113)114-5)91(45-53)68(105)27-13-11-9-7-6-8-10-12-23-58(98)44-81(50-115-40-28-65(102)85-34-20-31-82-62(99)24-14-17-37-118-78-69(88-54(2)95)75(109)72(106)59(46-92)122-78,51-116-41-29-66(103)86-35-21-32-83-63(100)25-15-18-38-119-79-70(89-55(3)96)76(110)73(107)60(47-93)123-79)52-117-42-30-67(104)87-36-22-33-84-64(101)26-16-19-39-120-80-71(90-56(4)97)77(111)74(108)61(48-94)124-80/h53,57,59-61,69-80,92-94,106-111H,6-52H2,1-5H3,(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)(H,88,95)(H,89,96)(H,90,97)(H,112,113)/p-1/t53-,57+,59?,60?,61?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?/m1/s1.

What are the key properties of [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate?

[(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 1817.05 g/mol, XLogP of -3.32, 68 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 165068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).