N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide

C84H152N8O34 — CID 159954134

About N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide

N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide (PubChem CID 159954134) has the molecular formula C84H152N8O34 and a molecular weight of 1818.16 g/mol. Its IUPAC name is N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide
• PubChem CID: 159954134
• Molecular Formula: C84H152N8O34
• Molecular Weight: 1818.16 g/mol
• Exact Mass: 1817.04
• IUPAC Name: N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(=O)C(CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)=O
• InChI: InChI=1S/C84H152N8O34/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28-68(101)85-29-23-20-26-62(57(2)96)92-81(111)61(25-19-22-30-86-69(102)54-118-41-38-112-32-35-115-44-47-121-82-72(88-58(3)97)78(108)75(105)65(51-93)124-82)50-64(100)63(91-71(104)56-120-43-40-114-34-37-117-46-49-123-84-74(90-60(5)99)80(110)77(107)67(53-95)126-84)27-21-24-31-87-70(103)55-119-42-39-113-33-36-116-45-48-122-83-73(89-59(4)98)79(109)76(106)66(52-94)125-83/h61-63,65-67,72-80,82-84,93-95,105-110H,6-56H2,1-5H3,(H,85,101)(H,86,102)(H,87,103)(H,88,97)(H,89,98)(H,90,99)(H,91,104)(H,92,111)/t61?,62?,63?,65-,66-,67-,72-,73-,74-,75+,76+,77+,78-,79-,80-,82-,83-,84-/m1/s1
• InChIKey: OCMNUGYPNIIKQN-PBCKNUHNSA-N
• XLogP: -2.51
• TPSA: 587.46 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 78
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.16
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide?

The IUPAC name of N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide (CID 159954134) is N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide.

What is the SMILES notation for N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide?

The canonical SMILES for N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(=O)C(CCCCNC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)=O.

What is the InChIKey of N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide?

The InChIKey is OCMNUGYPNIIKQN-PBCKNUHNSA-N. The full InChI is InChI=1S/C84H152N8O34/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28-68(101)85-29-23-20-26-62(57(2)96)92-81(111)61(25-19-22-30-86-69(102)54-118-41-38-112-32-35-115-44-47-121-82-72(88-58(3)97)78(108)75(105)65(51-93)124-82)50-64(100)63(91-71(104)56-120-43-40-114-34-37-117-46-49-123-84-74(90-60(5)99)80(110)77(107)67(53-95)126-84)27-21-24-31-87-70(103)55-119-42-39-113-33-36-116-45-48-122-83-73(89-59(4)98)79(109)76(106)66(52-94)125-83/h61-63,65-67,72-80,82-84,93-95,105-110H,6-56H2,1-5H3,(H,85,101)(H,86,102)(H,87,103)(H,88,97)(H,89,98)(H,90,99)(H,91,104)(H,92,111)/t61?,62?,63?,65-,66-,67-,72-,73-,74-,75+,76+,77+,78-,79-,80-,82-,83-,84-/m1/s1.

What are the key properties of N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide?

N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide has a molecular weight of 1818.16 g/mol, XLogP of -2.51, 78 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5,9-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]-6-oxoheptyl]hexadecanamide is sourced from PubChem (CID 159954134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).