(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid

C22H31N5O3 — CID 89431794

IUPAC(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
SMILESCc1cc(NC2CCN(C(=O)O)[C@@H]2C2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)nc(C)n1
InChIInChI=1S/C22H31N5O3/c1-11-5-17(25-12(2)24-11)26-16-3-4-27(21(29)30)19(16)18-14-6-13-7-15(18)10-22(8-13,9-14)20(23)28/h5,13-16,18-19H,3-4,6-10H2,1-2H3,(H2,23,28)(H,29,30)(H,24,25,26)/t13?,14-,15?,16?,18?,19-,22?/m0/s1
InChIKeyAESRFNUFHHLSNN-SCKORJGASA-N
MW413.52 g/mol
LogP2.55
Rot. Bonds4

About (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid

(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 89431794) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
PubChem CID89431794
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
SMILESCc1cc(NC2CCN(C(=O)O)[C@@H]2C2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)nc(C)n1
InChIInChI=1S/C22H31N5O3/c1-11-5-17(25-12(2)24-11)26-16-3-4-27(21(29)30)19(16)18-14-6-13-7-15(18)10-22(8-13,9-14)20(23)28/h5,13-16,18-19H,3-4,6-10H2,1-2H3,(H2,23,28)(H,29,30)(H,24,25,26)/t13?,14-,15?,16?,18?,19-,22?/m0/s1
InChIKeyAESRFNUFHHLSNN-SCKORJGASA-N
XLogP2.55
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431848
(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431730
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431775
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431829
(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431877
(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 67479987
(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431714
(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 67155556
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
4-[(2,6-dimethylpyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66240895

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid (CID 89431794) is (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid is Cc1cc(NC2CCN(C(=O)O)[C@@H]2C2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)nc(C)n1.
What is the InChIKey of (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is AESRFNUFHHLSNN-SCKORJGASA-N. The full InChI is InChI=1S/C22H31N5O3/c1-11-5-17(25-12(2)24-11)26-16-3-4-27(21(29)30)19(16)18-14-6-13-7-15(18)10-22(8-13,9-14)20(23)28/h5,13-16,18-19H,3-4,6-10H2,1-2H3,(H2,23,28)(H,29,30)(H,24,25,26)/t13?,14-,15?,16?,18?,19-,22?/m0/s1.
What are the key properties of (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).