(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid

C21H31N7O6 — CID 135404816

IUPAC(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(=O)Nc1nc2ncn([C@H]3C[C@@H](C(=O)O)N(CCNC(=O)OC(C)(C)C)C3)c2c(=O)[nH]1
InChIInChI=1S/C21H31N7O6/c1-11(2)16(29)25-19-24-15-14(17(30)26-19)28(10-23-15)12-8-13(18(31)32)27(9-12)7-6-22-20(33)34-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,22,33)(H,31,32)(H2,24,25,26,29,30)/t12-,13-/m0/s1
InChIKeyZCGLPYWOQYMNJM-STQMWFEESA-N
MW477.52 g/mol
LogP0.94
Rot. Bonds7

About (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 135404816) has the molecular formula C21H31N7O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID135404816
Molecular FormulaC21H31N7O6
Molecular Weight477.52 g/mol
Exact Mass477.23
IUPAC Name(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(=O)Nc1nc2ncn([C@H]3C[C@@H](C(=O)O)N(CCNC(=O)OC(C)(C)C)C3)c2c(=O)[nH]1
InChIInChI=1S/C21H31N7O6/c1-11(2)16(29)25-19-24-15-14(17(30)26-19)28(10-23-15)12-8-13(18(31)32)27(9-12)7-6-22-20(33)34-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,22,33)(H,31,32)(H2,24,25,26,29,30)/t12-,13-/m0/s1
InChIKeyZCGLPYWOQYMNJM-STQMWFEESA-N
XLogP0.94
TPSA171.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid (CID 135404816) is (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid is CC(C)C(=O)Nc1nc2ncn([C@H]3C[C@@H](C(=O)O)N(CCNC(=O)OC(C)(C)C)C3)c2c(=O)[nH]1.
What is the InChIKey of (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZCGLPYWOQYMNJM-STQMWFEESA-N. The full InChI is InChI=1S/C21H31N7O6/c1-11(2)16(29)25-19-24-15-14(17(30)26-19)28(10-23-15)12-8-13(18(31)32)27(9-12)7-6-22-20(33)34-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,22,33)(H,31,32)(H2,24,25,26,29,30)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135404816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).