[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate

C42H65N5O24 — CID 155433791

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCNC(=O)C[C@H](NC(=O)OC[C@H](O)CO)C(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2CC(N)=O)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C42H65N5O24/c1-20(49)63-18-30-37(68-24(5)53)35(66-22(3)51)27(13-32(43)56)40(70-30)61-11-7-9-45-34(58)15-29(47-42(60)65-17-26(55)16-48)39(59)46-10-8-12-62-41-28(14-33(44)57)36(67-23(4)52)38(69-25(6)54)31(71-41)19-64-21(2)50/h26-31,35-38,40-41,48,55H,7-19H2,1-6H3,(H2,43,56)(H2,44,57)(H,45,58)(H,46,59)(H,47,60)/t26-,27-,28-,29+,30-,31-,35-,36-,37+,38+,40-,41-/m1/s1
InChIKeyVQVDANLOFHQGOE-FRQCITCOSA-N
MW1023.99 g/mol
LogP-3.84
Rot. Bonds29

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate (PubChem CID 155433791) has the molecular formula C42H65N5O24 and a molecular weight of 1023.99 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate
PubChem CID155433791
Molecular FormulaC42H65N5O24
Molecular Weight1023.99 g/mol
Exact Mass1023.40
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCNC(=O)C[C@H](NC(=O)OC[C@H](O)CO)C(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2CC(N)=O)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C42H65N5O24/c1-20(49)63-18-30-37(68-24(5)53)35(66-22(3)51)27(13-32(43)56)40(70-30)61-11-7-9-45-34(58)15-29(47-42(60)65-17-26(55)16-48)39(59)46-10-8-12-62-41-28(14-33(44)57)36(67-23(4)52)38(69-25(6)54)31(71-41)19-64-21(2)50/h26-31,35-38,40-41,48,55H,7-19H2,1-6H3,(H2,43,56)(H2,44,57)(H,45,58)(H,46,59)(H,47,60)/t26-,27-,28-,29+,30-,31-,35-,36-,37+,38+,40-,41-/m1/s1
InChIKeyVQVDANLOFHQGOE-FRQCITCOSA-N
XLogP-3.84
TPSA417.89 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.99
LogP ≤ 5-3.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-(3-aminopropylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
CID 175039258
[(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155454828
[(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate
CID 167207800
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-[2-[2-(2-hydroxy-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155433702
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463
[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(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-hydroxyhexoxy)oxan-2-yl]methyl acetate
CID 12003172
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]oxan-2-yl]methyl acetate
CID 122218195
[(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-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate (CID 155433791) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCNC(=O)C[C@H](NC(=O)OC[C@H](O)CO)C(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2CC(N)=O)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate?
The InChIKey is VQVDANLOFHQGOE-FRQCITCOSA-N. The full InChI is InChI=1S/C42H65N5O24/c1-20(49)63-18-30-37(68-24(5)53)35(66-22(3)51)27(13-32(43)56)40(70-30)61-11-7-9-45-34(58)15-29(47-42(60)65-17-26(55)16-48)39(59)46-10-8-12-62-41-28(14-33(44)57)36(67-23(4)52)38(69-25(6)54)31(71-41)19-64-21(2)50/h26-31,35-38,40-41,48,55H,7-19H2,1-6H3,(H2,43,56)(H2,44,57)(H,45,58)(H,46,59)(H,47,60)/t26-,27-,28-,29+,30-,31-,35-,36-,37+,38+,40-,41-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate has a molecular weight of 1023.99 g/mol, XLogP of -3.84, 29 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2-amino-2-oxoethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-2,3-dihydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155433791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).