4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C49H58F17N3O26 — CID 10534532

IUPAC4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](OCC(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)CCC(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C49H58F17N3O26/c1-19(70)83-14-27-32(88-21(3)72)34(90-23(5)74)36(92-25(7)76)38(94-27)85-16-41(69-30(79)13-68-29(78)9-10-31(80)81,17-86-39-37(93-26(8)77)35(91-24(6)75)33(89-22(4)73)28(95-39)15-84-20(2)71)18-87-40(82)67-12-11-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h27-28,32-39H,9-18H2,1-8H3,(H,67,82)(H,68,78)(H,69,79)(H,80,81)/t27-,28-,32+,33+,34+,35+,36-,37-,38-,39-/m1/s1
InChIKeyWGNPLUCCMOIADJ-HZWHJHGOSA-N
MW1427.96 g/mol
LogP3.15
Rot. Bonds33

About 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 10534532) has the molecular formula C49H58F17N3O26 and a molecular weight of 1427.96 g/mol. Its IUPAC name is 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID10534532
Molecular FormulaC49H58F17N3O26
Molecular Weight1427.96 g/mol
Exact Mass1427.30
IUPAC Name4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](OCC(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)CCC(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C49H58F17N3O26/c1-19(70)83-14-27-32(88-21(3)72)34(90-23(5)74)36(92-25(7)76)38(94-27)85-16-41(69-30(79)13-68-29(78)9-10-31(80)81,17-86-39-37(93-26(8)77)35(91-24(6)75)33(89-22(4)73)28(95-39)15-84-20(2)71)18-87-40(82)67-12-11-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h27-28,32-39H,9-18H2,1-8H3,(H,67,82)(H,68,78)(H,69,79)(H,80,81)/t27-,28-,32+,33+,34+,35+,36-,37-,38-,39-/m1/s1
InChIKeyWGNPLUCCMOIADJ-HZWHJHGOSA-N
XLogP3.15
TPSA381.15 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001427.96
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)oxan-2-yl]methyl acetate
CID 23524464
5-[[1,3-bis[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 155677056
methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate
CID 11062171
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
CID 14802449
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]ethylamino]ethoxy]oxan-2-yl]methyl acetate
CID 132555462
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 101018092

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 10534532) is 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(=O)OC[C@H]1O[C@@H](OCC(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)CCC(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is WGNPLUCCMOIADJ-HZWHJHGOSA-N. The full InChI is InChI=1S/C49H58F17N3O26/c1-19(70)83-14-27-32(88-21(3)72)34(90-23(5)74)36(92-25(7)76)38(94-27)85-16-41(69-30(79)13-68-29(78)9-10-31(80)81,17-86-39-37(93-26(8)77)35(91-24(6)75)33(89-22(4)73)28(95-39)15-84-20(2)71)18-87-40(82)67-12-11-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h27-28,32-39H,9-18H2,1-8H3,(H,67,82)(H,68,78)(H,69,79)(H,80,81)/t27-,28-,32+,33+,34+,35+,36-,37-,38-,39-/m1/s1.
What are the key properties of 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 1427.96 g/mol, XLogP of 3.15, 33 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10534532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).