6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate

C89H145N9O40P- — CID 169285118

About 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate

6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate (PubChem CID 169285118) has the molecular formula C89H145N9O40P- and a molecular weight of 2012.14 g/mol. Its IUPAC name is 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate.

Molecular Properties

• Compound Name: 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate
• PubChem CID: 169285118
• Molecular Formula: C89H145N9O40P-
• Molecular Weight: 2012.14 g/mol
• Exact Mass: 2010.93
• IUPAC Name: 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate
• SMILES: COP(=O)([O-])OCCCCCCNC(=O)CCCC(=O)N1CC(C(=O)NC(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C1
• InChI: InChI=1S/C89H146N9O40P/c1-55(99)94-76-82(133-64(10)108)79(130-61(7)105)68(49-126-58(4)102)136-86(76)123-40-26-18-14-22-37-91-72(112)33-44-120-52-89(97-85(116)67-47-98(48-67)75(115)32-30-31-71(111)90-36-25-17-21-29-43-129-139(117,118)119-13,53-121-45-34-73(113)92-38-23-15-19-27-41-124-87-77(95-56(2)100)83(134-65(11)109)80(131-62(8)106)69(137-87)50-127-59(5)103)54-122-46-35-74(114)93-39-24-16-20-28-42-125-88-78(96-57(3)101)84(135-66(12)110)81(132-63(9)107)70(138-88)51-128-60(6)104/h67-70,76-84,86-88H,14-54H2,1-13H3,(H,90,111)(H,91,112)(H,92,113)(H,93,114)(H,94,99)(H,95,100)(H,96,101)(H,97,116)(H,117,118)/p-1
• InChIKey: PLRKYOBQUFFUDL-UHFFFAOYSA-M
• XLogP: 0.55
• TPSA: 631.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 69
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.14
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate?

The IUPAC name of 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate (CID 169285118) is 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate.

What is the SMILES notation for 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate?

The canonical SMILES for 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate is COP(=O)([O-])OCCCCCCNC(=O)CCCC(=O)N1CC(C(=O)NC(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C1.

What is the InChIKey of 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate?

The InChIKey is PLRKYOBQUFFUDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C89H146N9O40P/c1-55(99)94-76-82(133-64(10)108)79(130-61(7)105)68(49-126-58(4)102)136-86(76)123-40-26-18-14-22-37-91-72(112)33-44-120-52-89(97-85(116)67-47-98(48-67)75(115)32-30-31-71(111)90-36-25-17-21-29-43-129-139(117,118)119-13,53-121-45-34-73(113)92-38-23-15-19-27-41-124-87-77(95-56(2)100)83(134-65(11)109)80(131-62(8)106)69(137-87)50-127-59(5)103)54-122-46-35-74(114)93-39-24-16-20-28-42-125-88-78(96-57(3)101)84(135-66(12)110)81(132-63(9)107)70(138-88)51-128-60(6)104/h67-70,76-84,86-88H,14-54H2,1-13H3,(H,90,111)(H,91,112)(H,92,113)(H,93,114)(H,94,99)(H,95,100)(H,96,101)(H,97,116)(H,117,118)/p-1.

What are the key properties of 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate?

6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate has a molecular weight of 2012.14 g/mol, XLogP of 0.55, 69 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[3-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]azetidin-1-yl]-5-oxopentanoyl]amino]hexyl methyl phosphate is sourced from PubChem (CID 169285118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).