N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide

C91H167N9O33 — CID 158109394

About N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide

N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide (PubChem CID 158109394) has the molecular formula C91H167N9O33 and a molecular weight of 1915.37 g/mol. Its IUPAC name is N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide
• PubChem CID: 158109394
• Molecular Formula: C91H167N9O33
• Molecular Weight: 1915.37 g/mol
• Exact Mass: 1914.17
• IUPAC Name: N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]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]1C[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(=O)NCCCCCCC
• InChI: InChI=1S/C91H167N9O33/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-33-75(108)92-34-29-25-32-70(89(119)95-37-26-21-11-9-7-2)100-88(118)67(30-23-27-35-93-76(109)61-126-48-45-121-39-42-124-51-54-130-90-80(97-65(4)105)86(116)83(113)73(59-102)132-90)56-71(107)69(99-78(111)63-128-49-46-122-40-43-125-52-55-131-91-81(98-66(5)106)87(117)84(114)74(60-103)133-91)31-24-28-36-94-77(110)62-127-47-44-120-38-41-123-50-53-129-72-57-68(58-101)82(112)85(115)79(72)96-64(3)104/h67-70,72-74,79-87,90-91,101-103,112-117H,6-63H2,1-5H3,(H,92,108)(H,93,109)(H,94,110)(H,95,119)(H,96,104)(H,97,105)(H,98,106)(H,99,111)(H,100,118)/t67?,68-,69?,70?,72-,73-,74-,79+,80-,81-,82+,83+,84+,85-,86-,87-,90-,91-/m1/s1
• InChIKey: FFTUDVKIVWCKBT-OGKOGDOKSA-N
• XLogP: -0.35
• TPSA: 590.26 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 84
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.37
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide?

The IUPAC name of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide (CID 158109394) is N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide.

What is the SMILES notation for N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide?

The canonical SMILES for N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]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]1C[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(=O)NCCCCCCC.

What is the InChIKey of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide?

The InChIKey is FFTUDVKIVWCKBT-OGKOGDOKSA-N. The full InChI is InChI=1S/C91H167N9O33/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-33-75(108)92-34-29-25-32-70(89(119)95-37-26-21-11-9-7-2)100-88(118)67(30-23-27-35-93-76(109)61-126-48-45-121-39-42-124-51-54-130-90-80(97-65(4)105)86(116)83(113)73(59-102)132-90)56-71(107)69(99-78(111)63-128-49-46-122-40-43-125-52-55-131-91-81(98-66(5)106)87(117)84(114)74(60-103)133-91)31-24-28-36-94-77(110)62-127-47-44-120-38-41-123-50-53-129-72-57-68(58-101)82(112)85(115)79(72)96-64(3)104/h67-70,72-74,79-87,90-91,101-103,112-117H,6-63H2,1-5H3,(H,92,108)(H,93,109)(H,94,110)(H,95,119)(H,96,104)(H,97,105)(H,98,106)(H,99,111)(H,100,118)/t67?,68-,69?,70?,72-,73-,74-,79+,80-,81-,82+,83+,84+,85-,86-,87-,90-,91-/m1/s1.

What are the key properties of N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide?

N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide has a molecular weight of 1915.37 g/mol, XLogP of -0.35, 84 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[9-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[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-(heptylamino)-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 158109394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).