11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid

C77H116N8O34 — CID 175546245

IUPAC11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid
SMILESCC(=O)NC1C(C(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCC(=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCCCCCCCCCC(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C77H116N8O34/c1-41(86)81-65-68(117-57(38-108-44(4)89)71(111-47(7)92)74(65)114-50(10)95)54(98)24-21-27-60(101)78-34-36-85(37-35-79-61(102)28-22-25-55(99)69-66(82-42(2)87)75(115-51(11)96)72(112-48(8)93)58(118-69)39-109-45(5)90)63(104)32-31-53(77(107)80-33-20-18-16-14-13-15-17-19-30-64(105)106)84-62(103)29-23-26-56(100)70-67(83-43(3)88)76(116-52(12)97)73(113-49(9)94)59(119-70)40-110-46(6)91/h53,57-59,65-76H,13-40H2,1-12H3,(H,78,101)(H,79,102)(H,80,107)(H,81,86)(H,82,87)(H,83,88)(H,84,103)(H,105,106)/t53-,57?,58?,59?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?/m0/s1
InChIKeyRPSBOYICXXVYIO-ICDSLEAXSA-N
MW1697.80 g/mol
LogP-0.66
Rot. Bonds52

About 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid

11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid (PubChem CID 175546245) has the molecular formula C77H116N8O34 and a molecular weight of 1697.80 g/mol. Its IUPAC name is 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid
PubChem CID175546245
Molecular FormulaC77H116N8O34
Molecular Weight1697.80 g/mol
Exact Mass1696.76
IUPAC Name11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid
SMILESCC(=O)NC1C(C(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCC(=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCCCCCCCCCC(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C77H116N8O34/c1-41(86)81-65-68(117-57(38-108-44(4)89)71(111-47(7)92)74(65)114-50(10)95)54(98)24-21-27-60(101)78-34-36-85(37-35-79-61(102)28-22-25-55(99)69-66(82-42(2)87)75(115-51(11)96)72(112-48(8)93)58(118-69)39-109-45(5)90)63(104)32-31-53(77(107)80-33-20-18-16-14-13-15-17-19-30-64(105)106)84-62(103)29-23-26-56(100)70-67(83-43(3)88)76(116-52(12)97)73(113-49(9)94)59(119-70)40-110-46(6)91/h53,57-59,65-76H,13-40H2,1-12H3,(H,78,101)(H,79,102)(H,80,107)(H,81,86)(H,82,87)(H,83,88)(H,84,103)(H,105,106)/t53-,57?,58?,59?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?/m0/s1
InChIKeyRPSBOYICXXVYIO-ICDSLEAXSA-N
XLogP-0.66
TPSA576.91 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds52
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001697.80
LogP ≤ 5-0.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid with MolForge

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Related Compounds

2-[2-[2-[2-[[(2S)-2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]-5-[bis[2-[5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]pentanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
CID 166550128
(2S)-2-[5-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-oxopentanoyl]amino]pentanoylamino]-5-[bis[2-[5-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-oxopentanoyl]amino]pentanoylamino]ethyl]amino]-5-oxopentanoic acid
CID 175546104
[(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
[(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
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,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate
CID 162499171
[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 130398430
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid
CID 121277349
6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid
CID 166930077
[5-acetamido-6-[5-[[(5S)-5-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 167032808
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463
6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid
CID 76778818

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid?
The IUPAC name of 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid (CID 175546245) is 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid?
The canonical SMILES for 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid is CC(=O)NC1C(C(=O)CCCC(=O)NCCN(CCNC(=O)CCCC(=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCC(=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)NCCCCCCCCCCC(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid?
The InChIKey is RPSBOYICXXVYIO-ICDSLEAXSA-N. The full InChI is InChI=1S/C77H116N8O34/c1-41(86)81-65-68(117-57(38-108-44(4)89)71(111-47(7)92)74(65)114-50(10)95)54(98)24-21-27-60(101)78-34-36-85(37-35-79-61(102)28-22-25-55(99)69-66(82-42(2)87)75(115-51(11)96)72(112-48(8)93)58(118-69)39-109-45(5)90)63(104)32-31-53(77(107)80-33-20-18-16-14-13-15-17-19-30-64(105)106)84-62(103)29-23-26-56(100)70-67(83-43(3)88)76(116-52(12)97)73(113-49(9)94)59(119-70)40-110-46(6)91/h53,57-59,65-76H,13-40H2,1-12H3,(H,78,101)(H,79,102)(H,80,107)(H,81,86)(H,82,87)(H,83,88)(H,84,103)(H,105,106)/t53-,57?,58?,59?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?/m0/s1.
What are the key properties of 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid?
11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid has a molecular weight of 1697.80 g/mol, XLogP of -0.66, 52 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]-5-[bis[2-[[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-5-oxopentanoyl]amino]ethyl]amino]-5-oxopentanoyl]amino]undecanoic acid is sourced from PubChem (CID 175546245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).