(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

C37H30F5N7O7 — CID 10605262

IUPAC(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
SMILESCC(C)C(=O)n1c(N)nc2c(ncn2[C@@H]2C[C@H](C(=O)Oc3c(F)c(F)c(F)c(F)c3F)N(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)C2)c1=O
InChIInChI=1S/C37H30F5N7O7/c1-16(2)33(51)49-34(52)30-32(46-36(49)43)48(15-45-30)17-11-23(35(53)56-31-28(41)26(39)25(38)27(40)29(31)42)47(13-17)24(50)12-44-37(54)55-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22-23H,11-14H2,1-2H3,(H2,43,46)(H,44,54)/t17-,23-/m1/s1
InChIKeyIJEBFUODIHERFH-UZUQRXQVSA-N
MW779.68 g/mol
LogP4.45
Rot. Bonds8

About (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

(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 (PubChem CID 10605262) has the molecular formula C37H30F5N7O7 and a molecular weight of 779.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10605262
Molecular FormulaC37H30F5N7O7
Molecular Weight779.68 g/mol
Exact Mass779.21
IUPAC Name(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
SMILESCC(C)C(=O)n1c(N)nc2c(ncn2[C@@H]2C[C@H](C(=O)Oc3c(F)c(F)c(F)c(F)c3F)N(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)C2)c1=O
InChIInChI=1S/C37H30F5N7O7/c1-16(2)33(51)49-34(52)30-32(46-36(49)43)48(15-45-30)17-11-23(35(53)56-31-28(41)26(39)25(38)27(40)29(31)42)47(13-17)24(50)12-44-37(54)55-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22-23H,11-14H2,1-2H3,(H2,43,46)(H,44,54)/t17-,23-/m1/s1
InChIKeyIJEBFUODIHERFH-UZUQRXQVSA-N
XLogP4.45
TPSA180.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 10747851
benzhydryl (2R,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 10557142
9H-fluoren-9-ylmethyl N-[2-(2,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 21303828
9H-fluoren-9-ylmethyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 2477112
(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 56777312
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate
CID 162087758
(4-nitrophenyl) (2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 175749148
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)n1c(N)nc2c(ncn2[C@@H]2C[C@H](C(=O)Oc3c(F)c(F)c(F)c(F)c3F)N(C(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)C2)c1=O.
What is the InChIKey of (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?
The InChIKey is IJEBFUODIHERFH-UZUQRXQVSA-N. The full InChI is InChI=1S/C37H30F5N7O7/c1-16(2)33(51)49-34(52)30-32(46-36(49)43)48(15-45-30)17-11-23(35(53)56-31-28(41)26(39)25(38)27(40)29(31)42)47(13-17)24(50)12-44-37(54)55-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,15-17,22-23H,11-14H2,1-2H3,(H2,43,46)(H,44,54)/t17-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 779.68 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10605262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).