N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide

C79H124F6N8O42 — CID 161412442

About N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide

N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide (PubChem CID 161412442) has the molecular formula C79H124F6N8O42 and a molecular weight of 1971.86 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide
• PubChem CID: 161412442
• Molecular Formula: C79H124F6N8O42
• Molecular Weight: 1971.86 g/mol
• Exact Mass: 1970.77
• IUPAC Name: N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)(COCCC(=O)NCCOCCOCCOCCOC[C@@]34OO[C@@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)CC(=O)COCCOCCOCCCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C79H124F6N8O42/c1-52(94)89-60-63(99)66(102)75(49-129-69(60)131-75)47-126-38-34-119-30-27-115-24-20-112-16-9-86-57(96)6-13-123-44-74(42-55(95)43-122-37-33-118-23-19-111-12-2-3-53-4-5-54(92(107)108)41-56(53)93(109)110,45-124-14-7-58(97)87-10-17-113-21-25-116-28-31-120-35-39-127-48-76-50-130-70(132-76)61(64(100)67(76)103)90-72(105)78(80,81)82)46-125-15-8-59(98)88-11-18-114-22-26-117-29-32-121-36-40-128-51-77-68(104)65(101)62(71(133-77)134-135-77)91-73(106)79(83,84)85/h4-5,41,60-71,99-104H,2-3,6-40,42-51H2,1H3,(H,86,96)(H,87,97)(H,88,98)(H,89,94)(H,90,105)(H,91,106)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,74?,75+,76+,77+/m1/s1
• InChIKey: WJPBLYJAJRAAMR-DDGRBYBBSA-N
• XLogP: -4.77
• TPSA: 630.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 76
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.86
LogP ≤ 5	-4.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide?

The IUPAC name of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide (CID 161412442) is N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)(COCCC(=O)NCCOCCOCCOCCOC[C@@]34OO[C@@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)CC(=O)COCCOCCOCCCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide?

The InChIKey is WJPBLYJAJRAAMR-DDGRBYBBSA-N. The full InChI is InChI=1S/C79H124F6N8O42/c1-52(94)89-60-63(99)66(102)75(49-129-69(60)131-75)47-126-38-34-119-30-27-115-24-20-112-16-9-86-57(96)6-13-123-44-74(42-55(95)43-122-37-33-118-23-19-111-12-2-3-53-4-5-54(92(107)108)41-56(53)93(109)110,45-124-14-7-58(97)87-10-17-113-21-25-116-28-31-120-35-39-127-48-76-50-130-70(132-76)61(64(100)67(76)103)90-72(105)78(80,81)82)46-125-15-8-59(98)88-11-18-114-22-26-117-29-32-121-36-40-128-51-77-68(104)65(101)62(71(133-77)134-135-77)91-73(106)79(83,84)85/h4-5,41,60-71,99-104H,2-3,6-40,42-51H2,1H3,(H,86,96)(H,87,97)(H,88,98)(H,89,94)(H,90,105)(H,91,106)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,74?,75+,76+,77+/m1/s1.

What are the key properties of N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide?

N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide has a molecular weight of 1971.86 g/mol, XLogP of -4.77, 76 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,7,8-trioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-5-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]-4-oxopentoxy]propanamide is sourced from PubChem (CID 161412442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).