5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide

C90H155N11O28 — CID 176808747

IUPAC5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide
SMILESCC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)N2CCC(C(CCC(=O)NCCCCCC(=O)N3CC4(C3)CC(CO)(CO)C4)(C3CCN(C(=O)CCCCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)C3CCN(C(=O)CCCCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)CC2)OC(CO)C(O)C1O
InChIInChI=1S/C90H155N11O28/c1-59(107)95-76-82(121)79(118)65(50-102)127-85(76)124-47-19-12-22-68(110)91-37-15-4-8-25-72(114)98-41-30-62(31-42-98)90(36-29-71(113)94-40-18-7-11-28-75(117)101-55-88(56-101)53-89(54-88,57-105)58-106,63-32-43-99(44-33-63)73(115)26-9-5-16-38-92-69(111)23-13-20-48-125-86-77(96-60(2)108)83(122)80(119)66(51-103)128-86)64-34-45-100(46-35-64)74(116)27-10-6-17-39-93-70(112)24-14-21-49-126-87-78(97-61(3)109)84(123)81(120)67(52-104)129-87/h62-67,76-87,102-106,118-123H,4-58H2,1-3H3,(H,91,110)(H,92,111)(H,93,112)(H,94,113)(H,95,107)(H,96,108)(H,97,109)
InChIKeyOQWZPMSHFKDLHU-UHFFFAOYSA-N
MW1839.28 g/mol
LogP-0.84
Rot. Bonds56

About 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide

5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide (PubChem CID 176808747) has the molecular formula C90H155N11O28 and a molecular weight of 1839.28 g/mol. Its IUPAC name is 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide.

Molecular Properties

Compound Name5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide
PubChem CID176808747
Molecular FormulaC90H155N11O28
Molecular Weight1839.28 g/mol
Exact Mass1838.10
IUPAC Name5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide
SMILESCC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)N2CCC(C(CCC(=O)NCCCCCC(=O)N3CC4(C3)CC(CO)(CO)C4)(C3CCN(C(=O)CCCCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)C3CCN(C(=O)CCCCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)CC2)OC(CO)C(O)C1O
InChIInChI=1S/C90H155N11O28/c1-59(107)95-76-82(121)79(118)65(50-102)127-85(76)124-47-19-12-22-68(110)91-37-15-4-8-25-72(114)98-41-30-62(31-42-98)90(36-29-71(113)94-40-18-7-11-28-75(117)101-55-88(56-101)53-89(54-88,57-105)58-106,63-32-43-99(44-33-63)73(115)26-9-5-16-38-92-69(111)23-13-20-48-125-86-77(96-60(2)108)83(122)80(119)66(51-103)128-86)64-34-45-100(46-35-64)74(116)27-10-6-17-39-93-70(112)24-14-21-49-126-87-78(97-61(3)109)84(123)81(120)67(52-104)129-87/h62-67,76-87,102-106,118-123H,4-58H2,1-3H3,(H,91,110)(H,92,111)(H,93,112)(H,94,113)(H,95,107)(H,96,108)(H,97,109)
InChIKeyOQWZPMSHFKDLHU-UHFFFAOYSA-N
XLogP-0.84
TPSA562.85 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds56
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001839.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide with MolForge

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Related Compounds

5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468
N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
CID 91464782
6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[(2S,4R)-2-(hydroxymethyl)-4-(3-methylcyclopentyl)oxypyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 146522999
N-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(2,2-dimethylpropoxy)propanamide
CID 164838795
N-[4-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butyl]-5-[4-[2-[4-[4-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-4-oxobutoxy]ethyl]-6-[3-[5-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]pentylamino]-3-oxopropoxy]-4-(propan-2-ylamino)hexoxy]pentanamide
CID 165380192
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-(methylamino)heptanediamide
CID 122419030
4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylamino]oxypropyl]-7-hydroxy-4-methylheptoxy]amino]hexyl]butanamide
CID 122503759
[5-acetamido-6-[5-[[6-[[2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 176808741
N-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-[2-(2-aminoethoxy)ethoxy]propanamide
CID 146589143
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide
CID 170382950
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765

Frequently Asked Questions

What is the IUPAC name of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide?
The IUPAC name of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide (CID 176808747) is 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide.
What is the SMILES notation for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide?
The canonical SMILES for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide is CC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)N2CCC(C(CCC(=O)NCCCCCC(=O)N3CC4(C3)CC(CO)(CO)C4)(C3CCN(C(=O)CCCCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)C3CCN(C(=O)CCCCCNC(=O)CCCCOC4OC(CO)C(O)C(O)C4NC(C)=O)CC3)CC2)OC(CO)C(O)C1O.
What is the InChIKey of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide?
The InChIKey is OQWZPMSHFKDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H155N11O28/c1-59(107)95-76-82(121)79(118)65(50-102)127-85(76)124-47-19-12-22-68(110)91-37-15-4-8-25-72(114)98-41-30-62(31-42-98)90(36-29-71(113)94-40-18-7-11-28-75(117)101-55-88(56-101)53-89(54-88,57-105)58-106,63-32-43-99(44-33-63)73(115)26-9-5-16-38-92-69(111)23-13-20-48-125-86-77(96-60(2)108)83(122)80(119)66(51-103)128-86)64-34-45-100(46-35-64)74(116)27-10-6-17-39-93-70(112)24-14-21-49-126-87-78(97-61(3)109)84(123)81(120)67(52-104)129-87/h62-67,76-87,102-106,118-123H,4-58H2,1-3H3,(H,91,110)(H,92,111)(H,93,112)(H,94,113)(H,95,107)(H,96,108)(H,97,109).
What are the key properties of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide?
5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide has a molecular weight of 1839.28 g/mol, XLogP of -0.84, 56 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[6-[4-[1,1-bis[1-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]piperidin-4-yl]-4-[[6-[6,6-bis(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]-6-oxohexyl]amino]-4-oxobutyl]piperidin-1-yl]-6-oxohexyl]pentanamide is sourced from PubChem (CID 176808747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).