1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate

C75H130N4O28S2 — CID 161401578

IUPAC1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate
SMILES[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(C)(CC(C)(C)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1
InChIInChI=1S/C75H130N4O28S2/c1-60(81)79-65-67(85)66(84)63(57-80)106-68(65)103-26-15-11-10-12-17-62(83)21-27-90-30-32-93-34-36-95-38-40-97-42-44-99-46-48-101-50-52-102-51-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-29-89-25-16-18-61(82)20-22-75(8,76-9)59-74(7,70(87)105-55-56-108-109-64-19-13-14-23-77-64)58-73(5,6)69(86)104-54-53-91-28-24-78-71(88)107-72(2,3)4/h13-14,19,23,63,65-68,80,84-85H,10-12,15-18,20-22,24-59H2,1-8H3,(H,78,88)(H,79,81)/t63-,65-,66+,67-,68-,74?,75?/m1/s1
InChIKeyUDUYZOFIBURUTA-YZBMKNPZSA-N
MW1600.00 g/mol
LogP6.16
Rot. Bonds73

About 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate

1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate (PubChem CID 161401578) has the molecular formula C75H130N4O28S2 and a molecular weight of 1600.00 g/mol. Its IUPAC name is 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate
PubChem CID161401578
Molecular FormulaC75H130N4O28S2
Molecular Weight1600.00 g/mol
Exact Mass1598.83
IUPAC Name1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate
SMILES[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(C)(CC(C)(C)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1
InChIInChI=1S/C75H130N4O28S2/c1-60(81)79-65-67(85)66(84)63(57-80)106-68(65)103-26-15-11-10-12-17-62(83)21-27-90-30-32-93-34-36-95-38-40-97-42-44-99-46-48-101-50-52-102-51-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-29-89-25-16-18-61(82)20-22-75(8,76-9)59-74(7,70(87)105-55-56-108-109-64-19-13-14-23-77-64)58-73(5,6)69(86)104-54-53-91-28-24-78-71(88)107-72(2,3)4/h13-14,19,23,63,65-68,80,84-85H,10-12,15-18,20-22,24-59H2,1-8H3,(H,78,88)(H,79,81)/t63-,65-,66+,67-,68-,74?,75?/m1/s1
InChIKeyUDUYZOFIBURUTA-YZBMKNPZSA-N
XLogP6.16
TPSA379.79 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds73
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.00
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane
CID 159137255
22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;bis(phosphanyl)phosphane
CID 158520474
22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane
CID 157260084
16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
CID 158017568
16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-2-methyl-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethoxy]propyl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid;16-[2-[6-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-3-oxohexoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-2-methyl-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethoxy]propyl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
CID 158123000
4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-4,6-dimethyl-2-propyloctanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-isocyano-14-(2-methoxyethoxy)-7,9,11,13,13-pentamethyl-11-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-4,14-dioxo-9-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]tetradecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 159799537
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide
CID 158972009
tert-butyl N-[2-[2-[2-[2-[3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 118535952
N-[1-[[3-[4-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]butyl]-3H-pyrazol-5-yl]methoxy]-3-[[1-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
CID 129132675
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161002249
N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide
CID 159632310
N-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-7-oxooctoxy]oxan-3-yl]acetamide
CID 161036288

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate (CID 161401578) is 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate is [C-]#[N+]C(C)(CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(C)(CC(C)(C)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1.
What is the InChIKey of 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate?
The InChIKey is UDUYZOFIBURUTA-YZBMKNPZSA-N. The full InChI is InChI=1S/C75H130N4O28S2/c1-60(81)79-65-67(85)66(84)63(57-80)106-68(65)103-26-15-11-10-12-17-62(83)21-27-90-30-32-93-34-36-95-38-40-97-42-44-99-46-48-101-50-52-102-51-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-29-89-25-16-18-61(82)20-22-75(8,76-9)59-74(7,70(87)105-55-56-108-109-64-19-13-14-23-77-64)58-73(5,6)69(86)104-54-53-91-28-24-78-71(88)107-72(2,3)4/h13-14,19,23,63,65-68,80,84-85H,10-12,15-18,20-22,24-59H2,1-8H3,(H,78,88)(H,79,81)/t63-,65-,66+,67-,68-,74?,75?/m1/s1.
What are the key properties of 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate?
1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate has a molecular weight of 1600.00 g/mol, XLogP of 6.16, 73 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 4-[8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-isocyano-2-methyl-5-oxooctyl]-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 161401578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).