(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide

C26H36N2O3 — CID 33106317

IUPAC(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36N2O3/c1-17-5-6-23(31-2)21(10-17)7-8-27-24(29)22-4-3-9-28(22)25(30)26-14-18-11-19(15-26)13-20(12-18)16-26/h5-6,10,18-20,22H,3-4,7-9,11-16H2,1-2H3,(H,27,29)/t18?,19?,20?,22-,26?/m0/s1
InChIKeyPBOHPMLXTMSRRY-GAPPKZSKSA-N
MW424.59 g/mol
LogP3.87
Rot. Bonds6

About (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 33106317) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID33106317
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H36N2O3/c1-17-5-6-23(31-2)21(10-17)7-8-27-24(29)22-4-3-9-28(22)25(30)26-14-18-11-19(15-26)13-20(12-18)16-26/h5-6,10,18-20,22H,3-4,7-9,11-16H2,1-2H3,(H,27,29)/t18?,19?,20?,22-,26?/m0/s1
InChIKeyPBOHPMLXTMSRRY-GAPPKZSKSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
trans-(1S,2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 33033808
1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55372770
1-(adamantane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 55343704
1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 55328544
4-(adamantane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 47016204
9-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984011
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55531145
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-(adamantane-1-carbonyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 112790475
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 33106317) is (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(C)cc1CCNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is PBOHPMLXTMSRRY-GAPPKZSKSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-17-5-6-23(31-2)21(10-17)7-8-27-24(29)22-4-3-9-28(22)25(30)26-14-18-11-19(15-26)13-20(12-18)16-26/h5-6,10,18-20,22H,3-4,7-9,11-16H2,1-2H3,(H,27,29)/t18?,19?,20?,22-,26?/m0/s1.
What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 33106317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).