(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

C81H122N10O36 — CID 175546104

IUPAC(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
SMILESCC(=O)NC1C(CCCC(=O)C(=O)NCCCCC(=O)NCCN(CCNC(=O)CCCCNC(=O)C(=O)CCCC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCCNC(=O)C(=O)CCCC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C81H122N10O36/c1-43(92)87-69-59(125-62(40-116-46(4)95)72(119-49(7)98)75(69)122-52(10)101)25-19-22-56(104)78(111)84-33-16-13-28-65(107)82-36-38-91(39-37-83-66(108)29-14-17-34-85-79(112)57(105)23-20-26-60-70(88-44(2)93)76(123-53(11)102)73(120-50(8)99)63(126-60)41-117-47(5)96)68(110)32-31-55(81(114)115)90-67(109)30-15-18-35-86-80(113)58(106)24-21-27-61-71(89-45(3)94)77(124-54(12)103)74(121-51(9)100)64(127-61)42-118-48(6)97/h55,59-64,69-77H,13-42H2,1-12H3,(H,82,107)(H,83,108)(H,84,111)(H,85,112)(H,86,113)(H,87,92)(H,88,93)(H,89,94)(H,90,109)(H,114,115)/t55-,59?,60?,61?,62?,63?,64?,69?,70?,71?,72?,73?,74?,75?,76?,77?/m0/s1
InChIKeyBRKGNHPUGWDATM-KJBXUGBHSA-N
MW1811.90 g/mol
LogP-2.43
Rot. Bonds56

About (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

(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 (PubChem CID 175546104) has the molecular formula C81H122N10O36 and a molecular weight of 1811.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175546104
Molecular FormulaC81H122N10O36
Molecular Weight1811.90 g/mol
Exact Mass1810.80
IUPAC Name(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
SMILESCC(=O)NC1C(CCCC(=O)C(=O)NCCCCC(=O)NCCN(CCNC(=O)CCCCNC(=O)C(=O)CCCC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCCNC(=O)C(=O)CCCC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C81H122N10O36/c1-43(92)87-69-59(125-62(40-116-46(4)95)72(119-49(7)98)75(69)122-52(10)101)25-19-22-56(104)78(111)84-33-16-13-28-65(107)82-36-38-91(39-37-83-66(108)29-14-17-34-85-79(112)57(105)23-20-26-60-70(88-44(2)93)76(123-53(11)102)73(120-50(8)99)63(126-60)41-117-47(5)96)68(110)32-31-55(81(114)115)90-67(109)30-15-18-35-86-80(113)58(106)24-21-27-61-71(89-45(3)94)77(124-54(12)103)74(121-51(9)100)64(127-61)42-118-48(6)97/h55,59-64,69-77H,13-42H2,1-12H3,(H,82,107)(H,83,108)(H,84,111)(H,85,112)(H,86,113)(H,87,92)(H,88,93)(H,89,94)(H,90,109)(H,114,115)/t55-,59?,60?,61?,62?,63?,64?,69?,70?,71?,72?,73?,74?,75?,76?,77?/m0/s1
InChIKeyBRKGNHPUGWDATM-KJBXUGBHSA-N
XLogP-2.43
TPSA635.11 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds56
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.90
LogP ≤ 5-2.43
H-Bond Donors ≤ 510
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
[(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
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
(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-[[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
[(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
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463
(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
CID 86738898
5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoic acid;benzyl (2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoate;(2S)-2,6-bis[5-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxypentanoylamino]hexanoic acid
CID 159536325
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NC1C(CCCC(=O)C(=O)NCCCCC(=O)NCCN(CCNC(=O)CCCCNC(=O)C(=O)CCCC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)CC[C@H](NC(=O)CCCCNC(=O)C(=O)CCCC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (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?
The InChIKey is BRKGNHPUGWDATM-KJBXUGBHSA-N. The full InChI is InChI=1S/C81H122N10O36/c1-43(92)87-69-59(125-62(40-116-46(4)95)72(119-49(7)98)75(69)122-52(10)101)25-19-22-56(104)78(111)84-33-16-13-28-65(107)82-36-38-91(39-37-83-66(108)29-14-17-34-85-79(112)57(105)23-20-26-60-70(88-44(2)93)76(123-53(11)102)73(120-50(8)99)63(126-60)41-117-47(5)96)68(110)32-31-55(81(114)115)90-67(109)30-15-18-35-86-80(113)58(106)24-21-27-61-71(89-45(3)94)77(124-54(12)103)74(121-51(9)100)64(127-61)42-118-48(6)97/h55,59-64,69-77H,13-42H2,1-12H3,(H,82,107)(H,83,108)(H,84,111)(H,85,112)(H,86,113)(H,87,92)(H,88,93)(H,89,94)(H,90,109)(H,114,115)/t55-,59?,60?,61?,62?,63?,64?,69?,70?,71?,72?,73?,74?,75?,76?,77?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1811.90 g/mol, XLogP of -2.43, 56 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175546104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).