2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate

C32H36N6O6 — CID 10651224

IUPAC2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)C(=O)n1c(N)nc2c(ncn2[C@@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)OC(C)(C)C)C2)c1=O
InChIInChI=1S/C32H36N6O6/c1-19(2)27(39)38-28(40)24-26(35-30(38)33)37(18-34-24)22-16-23(36(17-22)31(42)44-32(3,4)5)29(41)43-25(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25H,16-17H2,1-5H3,(H2,33,35)/t22-,23-/m1/s1
InChIKeyAOSCSXZUNRBKIM-DHIUTWEWSA-N
MW600.68 g/mol
LogP4.35
Rot. Bonds6

About 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate

2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 10651224) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID10651224
Molecular FormulaC32H36N6O6
Molecular Weight600.68 g/mol
Exact Mass600.27
IUPAC Name2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)C(=O)n1c(N)nc2c(ncn2[C@@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)OC(C)(C)C)C2)c1=O
InChIInChI=1S/C32H36N6O6/c1-19(2)27(39)38-28(40)24-26(35-30(38)33)37(18-34-24)22-16-23(36(17-22)31(42)44-32(3,4)5)29(41)43-25(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25H,16-17H2,1-5H3,(H2,33,35)/t22-,23-/m1/s1
InChIKeyAOSCSXZUNRBKIM-DHIUTWEWSA-N
XLogP4.35
TPSA151.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 10605262
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate
CID 135503955
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl 5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25027155
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
CID 71199592
tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate
CID 110145907
1-O-tert-butyl 2-O-ethyl (2R,4R)-4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1,2-dicarboxylate
CID 11038177
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate (CID 10651224) is 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate is CC(C)C(=O)n1c(N)nc2c(ncn2[C@@H]2C[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N(C(=O)OC(C)(C)C)C2)c1=O.
What is the InChIKey of 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is AOSCSXZUNRBKIM-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-19(2)27(39)38-28(40)24-26(35-30(38)33)37(18-34-24)22-16-23(36(17-22)31(42)44-32(3,4)5)29(41)43-25(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25H,16-17H2,1-5H3,(H2,33,35)/t22-,23-/m1/s1.
What are the key properties of 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate?
2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 600.68 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 1-O-tert-butyl (2R,4R)-4-[2-amino-1-(2-methylpropanoyl)-6-oxopurin-9-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10651224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).