(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

C21H27ClN4O4 — CID 89431877

IUPAC(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESNC(=O)c1cnc(NC2CCN(C(=O)O)[C@@H]2C2C3CC4C[C@H]2CC(O)(C4)C3)c(Cl)c1
InChIInChI=1S/C21H27ClN4O4/c22-14-5-13(18(23)27)9-24-19(14)25-15-1-2-26(20(28)29)17(15)16-11-3-10-4-12(16)8-21(30,6-10)7-11/h5,9-12,15-17,30H,1-4,6-8H2,(H2,23,27)(H,24,25)(H,28,29)/t10?,11-,12?,15?,16?,17-,21?/m0/s1
InChIKeyBQURHMIPTMFBDU-WTAIWWAHSA-N
MW434.92 g/mol
LogP2.55
Rot. Bonds4

About (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (PubChem CID 89431877) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
PubChem CID89431877
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESNC(=O)c1cnc(NC2CCN(C(=O)O)[C@@H]2C2C3CC4C[C@H]2CC(O)(C4)C3)c(Cl)c1
InChIInChI=1S/C21H27ClN4O4/c22-14-5-13(18(23)27)9-24-19(14)25-15-1-2-26(20(28)29)17(15)16-11-3-10-4-12(16)8-21(30,6-10)7-11/h5,9-12,15-17,30H,1-4,6-8H2,(H2,23,27)(H,24,25)(H,28,29)/t10?,11-,12?,15?,16?,17-,21?/m0/s1
InChIKeyBQURHMIPTMFBDU-WTAIWWAHSA-N
XLogP2.55
TPSA128.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431714
2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
CID 89431759
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
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
5-chloro-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyridine-3-carboxamide
CID 95140836
[(1R)-5-hydroxy-2-adamantyl] 3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 66884371
(5-hydroxy-2-adamantyl) (3R)-3-[(5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 58254796
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
(3S)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(3,5-difluoro-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 67479987
5-chloro-6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 133441669

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (CID 89431877) is (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is NC(=O)c1cnc(NC2CCN(C(=O)O)[C@@H]2C2C3CC4C[C@H]2CC(O)(C4)C3)c(Cl)c1.
What is the InChIKey of (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BQURHMIPTMFBDU-WTAIWWAHSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c22-14-5-13(18(23)27)9-24-19(14)25-15-1-2-26(20(28)29)17(15)16-11-3-10-4-12(16)8-21(30,6-10)7-11/h5,9-12,15-17,30H,1-4,6-8H2,(H2,23,27)(H,24,25)(H,28,29)/t10?,11-,12?,15?,16?,17-,21?/m0/s1.
What are the key properties of (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).