[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C52H85N6O24P — CID 155454634

IUPAC[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCCCCCNC(=O)OCC(COC(=O)NCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)OP(OCCC#N)N(C(C)C)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C52H85N6O24P/c1-30(2)58(31(3)4)83(75-25-19-20-53)82-40(26-73-51(67)54-21-15-13-17-23-69-49-43(56-32(5)59)47(78-38(11)65)45(76-36(9)63)41(80-49)28-71-34(7)61)27-74-52(68)55-22-16-14-18-24-70-50-44(57-33(6)60)48(79-39(12)66)46(77-37(10)64)42(81-50)29-72-35(8)62/h30-31,40-50H,13-19,21-29H2,1-12H3,(H,54,67)(H,55,68)(H,56,59)(H,57,60)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,83?/m1/s1
InChIKeyIKVNHCMQQPCPEE-GYVUDANPSA-N
MW1209.24 g/mol
LogP2.79
Rot. Bonds36

About [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 155454634) has the molecular formula C52H85N6O24P and a molecular weight of 1209.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID155454634
Molecular FormulaC52H85N6O24P
Molecular Weight1209.24 g/mol
Exact Mass1208.54
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCCCCCNC(=O)OCC(COC(=O)NCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)OP(OCCC#N)N(C(C)C)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C52H85N6O24P/c1-30(2)58(31(3)4)83(75-25-19-20-53)82-40(26-73-51(67)54-21-15-13-17-23-69-49-43(56-32(5)59)47(78-38(11)65)45(76-36(9)63)41(80-49)28-71-34(7)61)27-74-52(68)55-22-16-14-18-24-70-50-44(57-33(6)60)48(79-39(12)66)46(77-37(10)64)42(81-50)29-72-35(8)62/h30-31,40-50H,13-19,21-29H2,1-12H3,(H,54,67)(H,55,68)(H,56,59)(H,57,60)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,83?/m1/s1
InChIKeyIKVNHCMQQPCPEE-GYVUDANPSA-N
XLogP2.79
TPSA375.07 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.24
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R)-5-acetamido-3,4-diacetyloxy-6-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]oxan-2-yl]methyl acetate
CID 142588185
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[15-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]pentadecoxy]oxan-2-yl]methyl acetate
CID 170630548
[5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate
CID 174183498
[(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 161092642
[(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)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate
CID 134314816
[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexanoic acid;[5-acetamido-3-acetyloxy-6-[6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-6-oxohexoxy]-4-methyloxan-2-yl]methyl acetate;[5-acetamido-3-acetyloxy-6-[6-(6-hydroxyhexylamino)-6-oxohexoxy]-4-methyloxan-2-yl]methyl acetate;6-aminohexan-1-ol;6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;ethane
CID 158525872
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123566557
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 155454634) is [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCCCCNC(=O)OCC(COC(=O)NCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)OP(OCCC#N)N(C(C)C)C(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is IKVNHCMQQPCPEE-GYVUDANPSA-N. The full InChI is InChI=1S/C52H85N6O24P/c1-30(2)58(31(3)4)83(75-25-19-20-53)82-40(26-73-51(67)54-21-15-13-17-23-69-49-43(56-32(5)59)47(78-38(11)65)45(76-36(9)63)41(80-49)28-71-34(7)61)27-74-52(68)55-22-16-14-18-24-70-50-44(57-33(6)60)48(79-39(12)66)46(77-37(10)64)42(81-50)29-72-35(8)62/h30-31,40-50H,13-19,21-29H2,1-12H3,(H,54,67)(H,55,68)(H,56,59)(H,57,60)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,83?/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1209.24 g/mol, XLogP of 2.79, 36 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).