[5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C99H162N10O35 — CID 176808922

IUPAC[5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)NCC(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C2CCN(C(=O)CCCCCCCCCCC(=O)C(C)C)CC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C99H162N10O35/c1-62(2)76(122)38-24-19-17-15-16-18-20-28-45-86(129)109-51-46-75(47-52-109)99(59-103-83(126)39-25-21-32-48-100-80(123)42-29-35-53-130-96-87(106-63(3)110)93(139-72(12)119)90(136-69(9)116)77(142-96)56-133-66(6)113,60-104-84(127)40-26-22-33-49-101-81(124)43-30-36-54-131-97-88(107-64(4)111)94(140-73(13)120)91(137-70(10)117)78(143-97)57-134-67(7)114)61-105-85(128)41-27-23-34-50-102-82(125)44-31-37-55-132-98-89(108-65(5)112)95(141-74(14)121)92(138-71(11)118)79(144-98)58-135-68(8)115/h62,75,77-79,87-98H,15-61H2,1-14H3,(H,100,123)(H,101,124)(H,102,125)(H,103,126)(H,104,127)(H,105,128)(H,106,110)(H,107,111)(H,108,112)
InChIKeyUAGONCPMLGMLED-UHFFFAOYSA-N
MW2052.42 g/mol
LogP5.24
Rot. Bonds70

About [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 176808922) has the molecular formula C99H162N10O35 and a molecular weight of 2052.42 g/mol. Its IUPAC name is [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID176808922
Molecular FormulaC99H162N10O35
Molecular Weight2052.42 g/mol
Exact Mass2051.12
IUPAC Name[5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)NCC(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C2CCN(C(=O)CCCCCCCCCCC(=O)C(C)C)CC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C99H162N10O35/c1-62(2)76(122)38-24-19-17-15-16-18-20-28-45-86(129)109-51-46-75(47-52-109)99(59-103-83(126)39-25-21-32-48-100-80(123)42-29-35-53-130-96-87(106-63(3)110)93(139-72(12)119)90(136-69(9)116)77(142-96)56-133-66(6)113,60-104-84(127)40-26-22-33-49-101-81(124)43-30-36-54-131-97-88(107-64(4)111)94(140-73(13)120)91(137-70(10)117)78(143-97)57-134-67(7)114)61-105-85(128)41-27-23-34-50-102-82(125)44-31-37-55-132-98-89(108-65(5)112)95(141-74(14)121)92(138-71(11)118)79(144-98)58-135-68(8)115/h62,75,77-79,87-98H,15-61H2,1-14H3,(H,100,123)(H,101,124)(H,102,125)(H,103,126)(H,104,127)(H,105,128)(H,106,110)(H,107,111)(H,108,112)
InChIKeyUAGONCPMLGMLED-UHFFFAOYSA-N
XLogP5.24
TPSA591.36 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds70
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002052.42
LogP ≤ 55.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[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
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123566557
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]ethoxy]oxan-2-yl]methyl acetate
CID 101243814
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463
12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
CID 137353193
[(3R,4R,6R)-5-acetamido-6-[5-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[2-[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 162506418
ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
CID 70583222
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 139428139
[(3R,6R)-5-acetamido-6-[5-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoyl-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propyl]amino]propylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 148770625
(2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate
CID 174116516
[5-acetamido-3,4-diacetyloxy-6-(6,6-dimethyl-5-oxoheptoxy)oxan-2-yl]methyl acetate
CID 170271257
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 176808922) is [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCC(=O)NCCCCCC(=O)NCC(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(CNC(=O)CCCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C2CCN(C(=O)CCCCCCCCCCC(=O)C(C)C)CC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is UAGONCPMLGMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H162N10O35/c1-62(2)76(122)38-24-19-17-15-16-18-20-28-45-86(129)109-51-46-75(47-52-109)99(59-103-83(126)39-25-21-32-48-100-80(123)42-29-35-53-130-96-87(106-63(3)110)93(139-72(12)119)90(136-69(9)116)77(142-96)56-133-66(6)113,60-104-84(127)40-26-22-33-49-101-81(124)43-30-36-54-131-97-88(107-64(4)111)94(140-73(13)120)91(137-70(10)117)78(143-97)57-134-67(7)114)61-105-85(128)41-27-23-34-50-102-82(125)44-31-37-55-132-98-89(108-65(5)112)95(141-74(14)121)92(138-71(11)118)79(144-98)58-135-68(8)115/h62,75,77-79,87-98H,15-61H2,1-14H3,(H,100,123)(H,101,124)(H,102,125)(H,103,126)(H,104,127)(H,105,128)(H,106,110)(H,107,111)(H,108,112).
What are the key properties of [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2052.42 g/mol, XLogP of 5.24, 70 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-6-[5-[[6-[[3-[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]-2-[[6-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]methyl]-2-[1-(13-methyl-12-oxotetradecanoyl)piperidin-4-yl]propyl]amino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 176808922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).