(2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

C26H33ClN6O8 — CID 158606458

IUPAC(2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2(N3C[C@H](O)C[C@H]3C(=O)N(C)C)C(=O)Nc3ccc(Cl)cc32)c(OC)n1.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C21H24ClN5O5.C5H9NO3/c1-26(2)18(29)16-8-12(28)10-27(16)21(14-9-23-20(32-4)25-17(14)31-3)13-7-11(22)5-6-15(13)24-19(21)30;7-3-1-4(5(8)9)6-2-3/h5-7,9,12,16,28H,8,10H2,1-4H3,(H,24,30);3-4,6-7H,1-2H2,(H,8,9)/t12-,16+,21?;3-,4+/m11/s1
InChIKeyHWHDSGYKWYPGHZ-ZYIPGDAESA-N
MW593.04 g/mol
LogP-0.34
Rot. Bonds6

About (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 158606458) has the molecular formula C26H33ClN6O8 and a molecular weight of 593.04 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID158606458
Molecular FormulaC26H33ClN6O8
Molecular Weight593.04 g/mol
Exact Mass592.20
IUPAC Name(2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2(N3C[C@H](O)C[C@H]3C(=O)N(C)C)C(=O)Nc3ccc(Cl)cc32)c(OC)n1.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C21H24ClN5O5.C5H9NO3/c1-26(2)18(29)16-8-12(28)10-27(16)21(14-9-23-20(32-4)25-17(14)31-3)13-7-11(22)5-6-15(13)24-19(21)30;7-3-1-4(5(8)9)6-2-3/h5-7,9,12,16,28H,8,10H2,1-4H3,(H,24,30);3-4,6-7H,1-2H2,(H,8,9)/t12-,16+,21?;3-,4+/m11/s1
InChIKeyHWHDSGYKWYPGHZ-ZYIPGDAESA-N
XLogP-0.34
TPSA186.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (CID 158606458) is (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is COc1ncc(C2(N3C[C@H](O)C[C@H]3C(=O)N(C)C)C(=O)Nc3ccc(Cl)cc32)c(OC)n1.O=C(O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HWHDSGYKWYPGHZ-ZYIPGDAESA-N. The full InChI is InChI=1S/C21H24ClN5O5.C5H9NO3/c1-26(2)18(29)16-8-12(28)10-27(16)21(14-9-23-20(32-4)25-17(14)31-3)13-7-11(22)5-6-15(13)24-19(21)30;7-3-1-4(5(8)9)6-2-3/h5-7,9,12,16,28H,8,10H2,1-4H3,(H,24,30);3-4,6-7H,1-2H2,(H,8,9)/t12-,16+,21?;3-,4+/m11/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 593.04 g/mol, XLogP of -0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158606458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).