(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide

C41H58N10O15 — CID 118708103

IUPAC(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(N)=O
InChIInChI=1S/C41H58N10O15/c1-21(47-29(57)18-63-35-30(48-22(2)54)41(66-26(16-53)33(35)59)64-17-23-9-5-3-6-10-23)39(62)49-24(36(42)61)12-13-27(55)43-14-8-4-7-11-28(56)50-37-31-38(45-19-44-37)51(20-46-31)40-34(60)32(58)25(15-52)65-40/h3,5-6,9-10,19-21,24-26,30,32-35,40-41,52-53,58-60H,4,7-8,11-18H2,1-2H3,(H2,42,61)(H,43,55)(H,47,57)(H,48,54)(H,49,62)(H,44,45,50,56)/t21-,24+,25+,26+,30+,32+,33+,34+,35+,40+,41-/m0/s1
InChIKeyMETMACKCVHWWOU-NLWNXQKQSA-N
MW930.97 g/mol
LogP-3.51
Rot. Bonds24

About (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide

(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide (PubChem CID 118708103) has the molecular formula C41H58N10O15 and a molecular weight of 930.97 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide
PubChem CID118708103
Molecular FormulaC41H58N10O15
Molecular Weight930.97 g/mol
Exact Mass930.41
IUPAC Name(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(N)=O
InChIInChI=1S/C41H58N10O15/c1-21(47-29(57)18-63-35-30(48-22(2)54)41(66-26(16-53)33(35)59)64-17-23-9-5-3-6-10-23)39(62)49-24(36(42)61)12-13-27(55)43-14-8-4-7-11-28(56)50-37-31-38(45-19-44-37)51(20-46-31)40-34(60)32(58)25(15-52)65-40/h3,5-6,9-10,19-21,24-26,30,32-35,40-41,52-53,58-60H,4,7-8,11-18H2,1-2H3,(H2,42,61)(H,43,55)(H,47,57)(H,48,54)(H,49,62)(H,44,45,50,56)/t21-,24+,25+,26+,30+,32+,33+,34+,35+,40+,41-/m0/s1
InChIKeyMETMACKCVHWWOU-NLWNXQKQSA-N
XLogP-3.51
TPSA370.26 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.97
LogP ≤ 5-3.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide with MolForge

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Related Compounds

(4R)-4-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10973817
(4R)-4-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10940879
(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 177470335
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide
CID 101054746
2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide
CID 6712906
benzyl 7-[[5-[[1-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]heptanoate
CID 174062929
benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate
CID 98045869
(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid
CID 101395196
4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide
CID 20978633
2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
CID 10897349

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide?
The IUPAC name of (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide (CID 118708103) is (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide?
The InChIKey is METMACKCVHWWOU-NLWNXQKQSA-N. The full InChI is InChI=1S/C41H58N10O15/c1-21(47-29(57)18-63-35-30(48-22(2)54)41(66-26(16-53)33(35)59)64-17-23-9-5-3-6-10-23)39(62)49-24(36(42)61)12-13-27(55)43-14-8-4-7-11-28(56)50-37-31-38(45-19-44-37)51(20-46-31)40-34(60)32(58)25(15-52)65-40/h3,5-6,9-10,19-21,24-26,30,32-35,40-41,52-53,58-60H,4,7-8,11-18H2,1-2H3,(H2,42,61)(H,43,55)(H,47,57)(H,48,54)(H,49,62)(H,44,45,50,56)/t21-,24+,25+,26+,30+,32+,33+,34+,35+,40+,41-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide?
(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide has a molecular weight of 930.97 g/mol, XLogP of -3.51, 24 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide is sourced from PubChem (CID 118708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).