1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide

C21H31N3O4 — CID 153398612

IUPAC1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC=O)C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O4/c1-13-6-8-15(9-7-13)14(2)23-19(27)17-10-16(26)11-24(17)20(28)18(22-12-25)21(3,4)5/h6-9,12,14,16-18,26H,10-11H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyTUUIMALZFVBDCR-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.29
Rot. Bonds6

About 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide

1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 153398612) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID153398612
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC=O)C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O4/c1-13-6-8-15(9-7-13)14(2)23-19(27)17-10-16(26)11-24(17)20(28)18(22-12-25)21(3,4)5/h6-9,12,14,16-18,26H,10-11H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyTUUIMALZFVBDCR-UHFFFAOYSA-N
XLogP1.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158069000
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976572
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174309024
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480
(4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164992764
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619622
(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 138534317
(2S,4R)-1-[(2R)-2-(cyclopropylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 154684252
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166856593

Frequently Asked Questions

What is the IUPAC name of 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 153398612) is 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is TUUIMALZFVBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-13-6-8-15(9-7-13)14(2)23-19(27)17-10-16(26)11-24(17)20(28)18(22-12-25)21(3,4)5/h6-9,12,14,16-18,26H,10-11H2,1-5H3,(H,22,25)(H,23,27).
What are the key properties of 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide?
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153398612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).