N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C51H64N10O8 — CID 135499701

IUPACN-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C41H52N6O5.C10H12N4O3/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50);4-7,15H,1-3H2,(H,11,12,16)/t31-,34+,35+,36?,37?;6-,7+/m10/s1
InChIKeyGWAUVNSYNGZPGN-XGELKJMRSA-N
MW945.14 g/mol
LogP4.23
Rot. Bonds16

About N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135499701) has the molecular formula C51H64N10O8 and a molecular weight of 945.14 g/mol. Its IUPAC name is N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound NameN-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135499701
Molecular FormulaC51H64N10O8
Molecular Weight945.14 g/mol
Exact Mass944.49
IUPAC NameN-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C41H52N6O5.C10H12N4O3/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50);4-7,15H,1-3H2,(H,11,12,16)/t31-,34+,35+,36?,37?;6-,7+/m10/s1
InChIKeyGWAUVNSYNGZPGN-XGELKJMRSA-N
XLogP4.23
TPSA238.81 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.14
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

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CID 145422712
US10730832, Example 109
CID 145422756
AZT & Palinavir
CID 466594
Nevirapine & Palinavir
CID 466596
F-ddA & Saquinavir
CID 480158
(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; 2-amino-1,9-dihydropurine-6-thione; 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 3013142
(2S)-N-[(1S,2R)-1-benzyl-3-[tert-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; 9-[5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135499582
N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-yloxy-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
CID 503212
N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)oxy-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
CID 503214
AZT & Ro 31-8959 & Nevirapine
CID 16729304
N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione; 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135771952
ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
CID 69018696

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135499701) is N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is GWAUVNSYNGZPGN-XGELKJMRSA-N. The full InChI is InChI=1S/C41H52N6O5.C10H12N4O3/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50);4-7,15H,1-3H2,(H,11,12,16)/t31-,34+,35+,36?,37?;6-,7+/m10/s1.
What are the key properties of N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 945.14 g/mol, XLogP of 4.23, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135499701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).