[(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C45H72N6O25 — CID 163732340

IUPAC[(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)OCOCCCNC(=O)CCNC(=O)OCC(O)COC(=O)NCCC(=O)NCCCOC1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C45H72N6O25/c1-25(52)50-19-34(72-29(5)56)40(73-30(6)57)35(22-67-27(3)54)71-24-65-17-9-13-46-37(61)11-15-48-44(63)69-20-33(60)21-70-45(64)49-16-12-38(62)47-14-10-18-66-43-39(51-26(2)53)42(75-32(8)59)41(74-31(7)58)36(76-43)23-68-28(4)55/h33-36,39-43,60H,9-24H2,1-8H3,(H,46,61)(H,47,62)(H,48,63)(H,49,64)(H,50,52)(H,51,53)/t33?,34-,35-,36-,39-,40?,41+,42?,43?/m1/s1
InChIKeyLARGOBIPNPZDAA-TWNFREIMSA-N
MW1097.09 g/mol
LogP-2.81
Rot. Bonds35

About [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 163732340) has the molecular formula C45H72N6O25 and a molecular weight of 1097.09 g/mol. Its IUPAC name is [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID163732340
Molecular FormulaC45H72N6O25
Molecular Weight1097.09 g/mol
Exact Mass1096.45
IUPAC Name[(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)OCOCCCNC(=O)CCNC(=O)OCC(O)COC(=O)NCCC(=O)NCCCOC1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C45H72N6O25/c1-25(52)50-19-34(72-29(5)56)40(73-30(6)57)35(22-67-27(3)54)71-24-65-17-9-13-46-37(61)11-15-48-44(63)69-20-33(60)21-70-45(64)49-16-12-38(62)47-14-10-18-66-43-39(51-26(2)53)42(75-32(8)59)41(74-31(7)58)36(76-43)23-68-28(4)55/h33-36,39-43,60H,9-24H2,1-8H3,(H,46,61)(H,47,62)(H,48,63)(H,49,64)(H,50,52)(H,51,53)/t33?,34-,35-,36-,39-,40?,41+,42?,43?/m1/s1
InChIKeyLARGOBIPNPZDAA-TWNFREIMSA-N
XLogP-2.81
TPSA408.01 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.09
LogP ≤ 5-2.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-(2-aminoethylamino)-4-oxobutoxy]oxan-2-yl]methyl acetate
CID 11431463
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexoxy]oxan-2-yl]methyl acetate
CID 123566557
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]ethoxy]oxan-2-yl]methyl acetate
CID 101243814
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
12-[2-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoic acid
CID 137353193
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(6-aminohexanoylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 139428139
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 163732340) is [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC[C@@H](OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)OCOCCCNC(=O)CCNC(=O)OCC(O)COC(=O)NCCC(=O)NCCCOC1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is LARGOBIPNPZDAA-TWNFREIMSA-N. The full InChI is InChI=1S/C45H72N6O25/c1-25(52)50-19-34(72-29(5)56)40(73-30(6)57)35(22-67-27(3)54)71-24-65-17-9-13-46-37(61)11-15-48-44(63)69-20-33(60)21-70-45(64)49-16-12-38(62)47-14-10-18-66-43-39(51-26(2)53)42(75-32(8)59)41(74-31(7)58)36(76-43)23-68-28(4)55/h33-36,39-43,60H,9-24H2,1-8H3,(H,46,61)(H,47,62)(H,48,63)(H,49,64)(H,50,52)(H,51,53)/t33?,34-,35-,36-,39-,40?,41+,42?,43?/m1/s1.
What are the key properties of [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1097.09 g/mol, XLogP of -2.81, 35 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-acetamido-6-[3-[3-[[3-[[3-[3-[[(2R,4R)-5-acetamido-1,3,4-triacetyloxypentan-2-yl]oxymethoxy]propylamino]-3-oxopropyl]carbamoyloxy]-2-hydroxypropoxy]carbonylamino]propanoylamino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163732340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).