(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide

C22H34N6O — CID 128835493

IUPAC(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide
SMILESNC1(CNC(=O)N2CCC[C@H]2Cn2cc(C3CC3)nn2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H34N6O/c23-22(17-7-14-6-15(9-17)10-18(22)8-14)13-24-21(29)28-5-1-2-19(28)11-27-12-20(25-26-27)16-3-4-16/h12,14-19H,1-11,13,23H2,(H,24,29)/t14?,15?,17?,18?,19-,22?/m0/s1
InChIKeyLBCZRSVXIKOBID-VECSYPARSA-N
MW398.56 g/mol
LogP2.48
Rot. Bonds5

About (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide

(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 128835493) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID128835493
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide
SMILESNC1(CNC(=O)N2CCC[C@H]2Cn2cc(C3CC3)nn2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H34N6O/c23-22(17-7-14-6-15(9-17)10-18(22)8-14)13-24-21(29)28-5-1-2-19(28)11-27-12-20(25-26-27)16-3-4-16/h12,14-19H,1-11,13,23H2,(H,24,29)/t14?,15?,17?,18?,19-,22?/m0/s1
InChIKeyLBCZRSVXIKOBID-VECSYPARSA-N
XLogP2.48
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(2-cyclopropyl-1H-pyrrol-3-yl)-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 120965728
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 120949851
1-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 120949855
(2R)-1-[2-(4-cyclopropyltriazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371665
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4-hydroxyisoquinolin-3-yl)methanone
CID 154740888
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 120949803
N-cycloheptyl-4-[(4-cyclopropyltriazol-1-yl)methyl]piperidine-1-carboxamide
CID 46999186
2-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 138004066
5-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 154788648
2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 136583262
N-cyclopentyl-2-[(3-cyclopropyl-6-oxopyridazin-1-yl)methyl]pyrrolidine-1-carboxamide
CID 126923428
1-[2-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121208743

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide (CID 128835493) is (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide is NC1(CNC(=O)N2CCC[C@H]2Cn2cc(C3CC3)nn2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is LBCZRSVXIKOBID-VECSYPARSA-N. The full InChI is InChI=1S/C22H34N6O/c23-22(17-7-14-6-15(9-17)10-18(22)8-14)13-24-21(29)28-5-1-2-19(28)11-27-12-20(25-26-27)16-3-4-16/h12,14-19H,1-11,13,23H2,(H,24,29)/t14?,15?,17?,18?,19-,22?/m0/s1.
What are the key properties of (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide?
(2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-amino-2-adamantyl)methyl]-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 128835493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).