N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide

C89H153N15O35S2 — CID 149248405

About N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide

N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide (PubChem CID 149248405) has the molecular formula C89H153N15O35S2 and a molecular weight of 2057.41 g/mol. Its IUPAC name is N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide
• PubChem CID: 149248405
• Molecular Formula: C89H153N15O35S2
• Molecular Weight: 2057.41 g/mol
• Exact Mass: 2056.01
• IUPAC Name: N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCN(N)/C=C(\N)COCC(COC/C(N)=C/N(N)CCOCCOCCOCCOC[C@]34CO[C@H](C[C@@H](O)[C@H]3O)O4)(COCc3cn(CCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(C)=O)[C@@H](O)[C@H]5O)nn3)NC(=O)CCCCCNC(=O)CCCCCOC3OCC(NC(=O)CCCCCSSc4ccccn4)CO3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C89H153N15O35S2/c1-64(105)96-76-78(111)81(114)88(62-135-83(76)138-88)59-126-43-40-123-37-34-120-31-28-117-25-21-103(93)48-67(91)51-129-56-86(55-128-50-66(90)47-102(92)20-24-116-27-30-119-33-36-122-39-42-125-58-87-61-134-75(137-87)46-70(107)80(87)113,57-130-52-68-49-104(101-100-68)22-26-118-29-32-121-35-38-124-41-44-127-60-89-63-136-84(139-89)77(97-65(2)106)79(112)82(89)115)99-73(110)16-6-3-10-18-94-71(108)14-7-4-12-23-131-85-132-53-69(54-133-85)98-72(109)15-8-5-13-45-140-141-74-17-9-11-19-95-74/h9,11,17,19,47-49,69-70,75-85,107,111-115H,3-8,10,12-16,18,20-46,50-63,90-93H2,1-2H3,(H,94,108)(H,96,105)(H,97,106)(H,98,109)(H,99,110)/b66-47-,67-48-/t69?,70-,75+,76-,77-,78-,79-,80-,81-,82-,83+,84+,85?,86?,87+,88+,89+/m1/s1
• InChIKey: XNOGJPPAHBGMPI-YGDKNNOBSA-N
• XLogP: -3.76
• TPSA: 642.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 47
• Rotatable Bonds: 81
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.41
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

The IUPAC name of N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide (CID 149248405) is N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide.

What is the SMILES notation for N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

The canonical SMILES for N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCN(N)/C=C(\N)COCC(COC/C(N)=C/N(N)CCOCCOCCOCCOC[C@]34CO[C@H](C[C@@H](O)[C@H]3O)O4)(COCc3cn(CCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(C)=O)[C@@H](O)[C@H]5O)nn3)NC(=O)CCCCCNC(=O)CCCCCOC3OCC(NC(=O)CCCCCSSc4ccccn4)CO3)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

The InChIKey is XNOGJPPAHBGMPI-YGDKNNOBSA-N. The full InChI is InChI=1S/C89H153N15O35S2/c1-64(105)96-76-78(111)81(114)88(62-135-83(76)138-88)59-126-43-40-123-37-34-120-31-28-117-25-21-103(93)48-67(91)51-129-56-86(55-128-50-66(90)47-102(92)20-24-116-27-30-119-33-36-122-39-42-125-58-87-61-134-75(137-87)46-70(107)80(87)113,57-130-52-68-49-104(101-100-68)22-26-118-29-32-121-35-38-124-41-44-127-60-89-63-136-84(139-89)77(97-65(2)106)79(112)82(89)115)99-73(110)16-6-3-10-18-94-71(108)14-7-4-12-23-131-85-132-53-69(54-133-85)98-72(109)15-8-5-13-45-140-141-74-17-9-11-19-95-74/h9,11,17,19,47-49,69-70,75-85,107,111-115H,3-8,10,12-16,18,20-46,50-63,90-93H2,1-2H3,(H,94,108)(H,96,105)(H,97,106)(H,98,109)(H,99,110)/b66-47-,67-48-/t69?,70-,75+,76-,77-,78-,79-,80-,81-,82-,83+,84+,85?,86?,87+,88+,89+/m1/s1.

What are the key properties of N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide has a molecular weight of 2057.41 g/mol, XLogP of -3.76, 81 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(Z)-3-[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-aminoamino]-2-aminoprop-2-enoxy]-2-[[1-[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]triazol-4-yl]methoxymethyl]-3-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide is sourced from PubChem (CID 149248405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).