tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate

C70H98N4O28 — CID 132597046

IUPACtert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)Nc3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C70H98N4O28/c1-39(75)89-37-53-59(91-41(3)77)61(93-43(5)79)63(95-45(7)81)67(99-53)97-49-29-25-47(26-30-49)71-65(87)51(33-35-57(85)101-69(9,10)11)73-55(83)23-21-19-17-15-16-18-20-22-24-56(84)74-52(34-36-58(86)102-70(12,13)14)66(88)72-48-27-31-50(32-28-48)98-68-64(96-46(8)82)62(94-44(6)80)60(92-42(4)78)54(100-68)38-90-40(2)76/h25-32,51-54,59-64,67-68H,15-24,33-38H2,1-14H3,(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t51-,52-,53+,54+,59+,60+,61-,62-,63+,64+,67+,68+/m0/s1
InChIKeyQLLGOTYIMIERAQ-ZPTKABPPSA-N
MW1443.55 g/mol
LogP6.30
Rot. Bonds37

About tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate

tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate (PubChem CID 132597046) has the molecular formula C70H98N4O28 and a molecular weight of 1443.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate
PubChem CID132597046
Molecular FormulaC70H98N4O28
Molecular Weight1443.55 g/mol
Exact Mass1442.64
IUPAC Nametert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)Nc3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C70H98N4O28/c1-39(75)89-37-53-59(91-41(3)77)61(93-43(5)79)63(95-45(7)81)67(99-53)97-49-29-25-47(26-30-49)71-65(87)51(33-35-57(85)101-69(9,10)11)73-55(83)23-21-19-17-15-16-18-20-22-24-56(84)74-52(34-36-58(86)102-70(12,13)14)66(88)72-48-27-31-50(32-28-48)98-68-64(96-46(8)82)62(94-44(6)80)60(92-42(4)78)54(100-68)38-90-40(2)76/h25-32,51-54,59-64,67-68H,15-24,33-38H2,1-14H3,(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t51-,52-,53+,54+,59+,60+,61-,62-,63+,64+,67+,68+/m0/s1
InChIKeyQLLGOTYIMIERAQ-ZPTKABPPSA-N
XLogP6.30
TPSA416.32 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.55
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate with MolForge

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Related Compounds

4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[(2-carbamimidoylsulfanylacetyl)amino]phenoxy]oxan-2-yl]methyl acetate
CID 10603536
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4-[[6-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-6-oxohexanoyl]amino]phenyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 88731203
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(8-anilino-8-oxooctanoyl)amino]oxyoxan-2-yl]methyl acetate
CID 16681539

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate?
The IUPAC name of tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate (CID 132597046) is tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate?
The canonical SMILES for tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)Nc3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate?
The InChIKey is QLLGOTYIMIERAQ-ZPTKABPPSA-N. The full InChI is InChI=1S/C70H98N4O28/c1-39(75)89-37-53-59(91-41(3)77)61(93-43(5)79)63(95-45(7)81)67(99-53)97-49-29-25-47(26-30-49)71-65(87)51(33-35-57(85)101-69(9,10)11)73-55(83)23-21-19-17-15-16-18-20-22-24-56(84)74-52(34-36-58(86)102-70(12,13)14)66(88)72-48-27-31-50(32-28-48)98-68-64(96-46(8)82)62(94-44(6)80)60(92-42(4)78)54(100-68)38-90-40(2)76/h25-32,51-54,59-64,67-68H,15-24,33-38H2,1-14H3,(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t51-,52-,53+,54+,59+,60+,61-,62-,63+,64+,67+,68+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate?
tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate has a molecular weight of 1443.55 g/mol, XLogP of 6.30, 37 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[12-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentan-2-yl]amino]-12-oxododecanoyl]amino]-5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyanilino]pentanoate is sourced from PubChem (CID 132597046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).