[(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate

C42H51N13O10 — CID 143423603

IUPAC[(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOC(Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCNc4nc5c(ncn5[C@H]5CC(OC(C)=O)[C@@H](COC(C)=O)O5)c(=O)[nH]4)n(C)c3)n(C)c2)n(C)c1)c1cccn1C
InChIInChI=1S/C42H51N13O10/c1-23(56)63-21-33-32(64-24(2)57)17-34(65-33)55-22-45-35-36(55)49-42(50-40(35)61)44-12-9-11-43-37(58)29-14-25(18-52(29)4)46-38(59)30-15-26(19-53(30)5)47-39(60)31-16-27(20-54(31)6)48-41(62-7)28-10-8-13-51(28)3/h8,10,13-16,18-20,22,32-34,41,48H,9,11-12,17,21H2,1-7H3,(H,43,58)(H,46,59)(H,47,60)(H2,44,49,50,61)/t32?,33-,34-,41?/m1/s1
InChIKeyRBJJPBRXFXXDFJ-MEVNSITNSA-N
MW897.95 g/mol
LogP2.75
Rot. Bonds18

About [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 143423603) has the molecular formula C42H51N13O10 and a molecular weight of 897.95 g/mol. Its IUPAC name is [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID143423603
Molecular FormulaC42H51N13O10
Molecular Weight897.95 g/mol
Exact Mass897.39
IUPAC Name[(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOC(Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCNc4nc5c(ncn5[C@H]5CC(OC(C)=O)[C@@H](COC(C)=O)O5)c(=O)[nH]4)n(C)c3)n(C)c2)n(C)c1)c1cccn1C
InChIInChI=1S/C42H51N13O10/c1-23(56)63-21-33-32(64-24(2)57)17-34(65-33)55-22-45-35-36(55)49-42(50-40(35)61)44-12-9-11-43-37(58)29-14-25(18-52(29)4)46-38(59)30-15-26(19-53(30)5)47-39(60)31-16-27(20-54(31)6)48-41(62-7)28-10-8-13-51(28)3/h8,10,13-16,18-20,22,32-34,41,48H,9,11-12,17,21H2,1-7H3,(H,43,58)(H,46,59)(H,47,60)(H2,44,49,50,61)/t32?,33-,34-,41?/m1/s1
InChIKeyRBJJPBRXFXXDFJ-MEVNSITNSA-N
XLogP2.75
TPSA265.71 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.95
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 1H-pyrrole-2-carboxylate
CID 156013658
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 1H-pyrrole-2-carboxylate
CID 156016940
N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-[2-[2-[2-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrol-1-yl]ethoxy]ethoxy]ethyl]pyrrol-3-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 44589588
Ethyl 1-cyclohexyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 176296606
Methyl 1-methyl-4-[[4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-1-(2,2,2-trifluoroethyl)imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 176386058
Ethyl 1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[4-[[1-methyl-4-[[4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-1-(2,2,2-trifluoroethyl)imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylate
CID 176386094
Methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959163
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959165
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959166
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959168
Methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-imidazole-2-carbonyl]amino]-1-methyl-pyrrole-2-carboxylate
CID 15959170
gamma-but-Im-Py-Py-Im-gamma-but-Py-Py-Im-Py-COOCH3
CID 16186198

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate (CID 143423603) is [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate is COC(Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCNc4nc5c(ncn5[C@H]5CC(OC(C)=O)[C@@H](COC(C)=O)O5)c(=O)[nH]4)n(C)c3)n(C)c2)n(C)c1)c1cccn1C.
What is the InChIKey of [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is RBJJPBRXFXXDFJ-MEVNSITNSA-N. The full InChI is InChI=1S/C42H51N13O10/c1-23(56)63-21-33-32(64-24(2)57)17-34(65-33)55-22-45-35-36(55)49-42(50-40(35)61)44-12-9-11-43-37(58)29-14-25(18-52(29)4)46-38(59)30-15-26(19-53(30)5)47-39(60)31-16-27(20-54(31)6)48-41(62-7)28-10-8-13-51(28)3/h8,10,13-16,18-20,22,32-34,41,48H,9,11-12,17,21H2,1-7H3,(H,43,58)(H,46,59)(H,47,60)(H2,44,49,50,61)/t32?,33-,34-,41?/m1/s1.
What are the key properties of [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 897.95 g/mol, XLogP of 2.75, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-acetyloxy-5-[2-[3-[[4-[[4-[[4-[[methoxy-(1-methylpyrrol-2-yl)methyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 143423603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).