(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide

C21H33N3O3 — CID 124853980

IUPAC(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)N1CCC[C@@]1(CO)CC(C)C
InChIInChI=1S/C21H33N3O3/c1-14(2)12-21(13-25)9-6-10-24(21)20(27)23-18-11-17(8-7-16(18)5)22-19(26)15(3)4/h7-8,11,14-15,25H,6,9-10,12-13H2,1-5H3,(H,22,26)(H,23,27)/t21-/m0/s1
InChIKeyWJOOOHUKXSFXSI-NRFANRHFSA-N
MW375.51 g/mol
LogP3.99
Rot. Bonds6

About (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide

(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 124853980) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide
PubChem CID124853980
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)N1CCC[C@@]1(CO)CC(C)C
InChIInChI=1S/C21H33N3O3/c1-14(2)12-21(13-25)9-6-10-24(21)20(27)23-18-11-17(8-7-16(18)5)22-19(26)15(3)4/h7-8,11,14-15,25H,6,9-10,12-13H2,1-5H3,(H,22,26)(H,23,27)/t21-/m0/s1
InChIKeyWJOOOHUKXSFXSI-NRFANRHFSA-N
XLogP3.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-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

(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 124855778
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
CID 131943184
4-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-phenylpiperazine-1-carboxamide
CID 47041629
4-(4-fluorophenyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 47041624
2-methyl-3-(methylamino)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]propanamide
CID 119725778
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 63219197
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
N-[3-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55720223
2-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108662
N-[3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 119725790
1-[(2,5-dimethylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 124853980) is (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N1CCC[C@@]1(CO)CC(C)C.
What is the InChIKey of (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is WJOOOHUKXSFXSI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14(2)12-21(13-25)9-6-10-24(21)20(27)23-18-11-17(8-7-16(18)5)22-19(26)15(3)4/h7-8,11,14-15,25H,6,9-10,12-13H2,1-5H3,(H,22,26)(H,23,27)/t21-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 375.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124853980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).