(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide

C22H29N5O3 — CID 51584425

IUPAC(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide
SMILESCOc1ccccc1N1C[C@H](NC(=O)[C@@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O
InChIInChI=1S/C22H29N5O3/c1-13(2)20(26-22-23-14(3)10-15(4)24-22)21(29)25-16-11-19(28)27(12-16)17-8-6-7-9-18(17)30-5/h6-10,13,16,20H,11-12H2,1-5H3,(H,25,29)(H,23,24,26)/t16-,20+/m1/s1
InChIKeyBXTKTNAUWOOCSS-UZLBHIALSA-N
MW411.51 g/mol
LogP2.46
Rot. Bonds7

About (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide

(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide (PubChem CID 51584425) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide
PubChem CID51584425
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide
SMILESCOc1ccccc1N1C[C@H](NC(=O)[C@@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O
InChIInChI=1S/C22H29N5O3/c1-13(2)20(26-22-23-14(3)10-15(4)24-22)21(29)25-16-11-19(28)27(12-16)17-8-6-7-9-18(17)30-5/h6-10,13,16,20H,11-12H2,1-5H3,(H,25,29)(H,23,24,26)/t16-,20+/m1/s1
InChIKeyBXTKTNAUWOOCSS-UZLBHIALSA-N
XLogP2.46
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-methylbenzimidazol-1-yl)propanamide
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(2S)-2-(2-fluorophenoxy)-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 51583799
N-[(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylfuran-2-carboxamide
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N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
CID 99937887
N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 126446149
N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 51598299
2-(cyclopenten-1-yl)-N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 119063709
(4R)-1-(2-methoxyphenyl)-4-(pentan-3-ylamino)pyrrolidin-2-one
CID 95123830
N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97137286
N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide (CID 51584425) is (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide is COc1ccccc1N1C[C@H](NC(=O)[C@@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O.
What is the InChIKey of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide?
The InChIKey is BXTKTNAUWOOCSS-UZLBHIALSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-13(2)20(26-22-23-14(3)10-15(4)24-22)21(29)25-16-11-19(28)27(12-16)17-8-6-7-9-18(17)30-5/h6-10,13,16,20H,11-12H2,1-5H3,(H,25,29)(H,23,24,26)/t16-,20+/m1/s1.
What are the key properties of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide?
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide has a molecular weight of 411.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 51584425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).