3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

C26H38N4O4 — CID 89431829

IUPAC3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)c1ccc(NC2CCN(C(=O)O)C2C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)nc1)C(C)(C)C
InChIInChI=1S/C26H38N4O4/c1-25(2,3)29(4)23(31)16-5-6-20(27-14-16)28-19-7-8-30(24(32)33)22(19)21-17-9-15-10-18(21)13-26(34,11-15)12-17/h5-6,14-15,17-19,21-22,34H,7-13H2,1-4H3,(H,27,28)(H,32,33)/t15?,17-,18+,19?,21?,22?,26?
InChIKeyWVDRKSMIHFJHCY-UKASSRDLSA-N
MW470.61 g/mol
LogP3.67
Rot. Bonds4

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

3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (PubChem CID 89431829) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
PubChem CID89431829
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESCN(C(=O)c1ccc(NC2CCN(C(=O)O)C2C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)nc1)C(C)(C)C
InChIInChI=1S/C26H38N4O4/c1-25(2,3)29(4)23(31)16-5-6-20(27-14-16)28-19-7-8-30(24(32)33)22(19)21-17-9-15-10-18(21)13-26(34,11-15)12-17/h5-6,14-15,17-19,21-22,34H,7-13H2,1-4H3,(H,27,28)(H,32,33)/t15?,17-,18+,19?,21?,22?,26?
InChIKeyWVDRKSMIHFJHCY-UKASSRDLSA-N
XLogP3.67
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431775
(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431877
(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
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
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
[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884994
(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 67155556
6-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]pyridine-3-carboxamide
CID 67371262
2-[[1-[[(1S)-5-hydroxy-2-adamantyl]oxycarbonyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 123329892

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (CID 89431829) is 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is CN(C(=O)c1ccc(NC2CCN(C(=O)O)C2C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)nc1)C(C)(C)C.
What is the InChIKey of 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WVDRKSMIHFJHCY-UKASSRDLSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-25(2,3)29(4)23(31)16-5-6-20(27-14-16)28-19-7-8-30(24(32)33)22(19)21-17-9-15-10-18(21)13-26(34,11-15)12-17/h5-6,14-15,17-19,21-22,34H,7-13H2,1-4H3,(H,27,28)(H,32,33)/t15?,17-,18+,19?,21?,22?,26?.
What are the key properties of 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid has a molecular weight of 470.61 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).