[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19Cl2N3O5 — CID 40943415

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C20H19Cl2N3O5/c1-11(19(27)24-18-14(22)8-13(21)9-23-18)30-20(28)12-7-17(26)25(10-12)15-5-3-4-6-16(15)29-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,24,27)/t11-,12+/m0/s1
InChIKeyJXNCQIKBFDDUGX-NWDGAFQWSA-N
MW452.29 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 40943415) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID40943415
Molecular FormulaC20H19Cl2N3O5
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C20H19Cl2N3O5/c1-11(19(27)24-18-14(22)8-13(21)9-23-18)30-20(28)12-7-17(26)25(10-12)15-5-3-4-6-16(15)29-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,24,27)/t11-,12+/m0/s1
InChIKeyJXNCQIKBFDDUGX-NWDGAFQWSA-N
XLogP3.32
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 71904834
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 97066646
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 24652416
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946410
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8881842
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466422
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8957560
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824466
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824465
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946465

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 40943415) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)CC1=O.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JXNCQIKBFDDUGX-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5/c1-11(19(27)24-18-14(22)8-13(21)9-23-18)30-20(28)12-7-17(26)25(10-12)15-5-3-4-6-16(15)29-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,23,24,27)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 452.29 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40943415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).