(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide

C18H31N3O3 — CID 143358839

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CC1CCC1
InChIInChI=1S/C18H31N3O3/c1-18(2,3)15(19)17(24)21-9-5-8-14(21)16(23)20-13(11-22)10-12-6-4-7-12/h11-15H,4-10,19H2,1-3H3,(H,20,23)/t13?,14-,15+/m0/s1
InChIKeyUZLXKJVKIBBOMT-NOYMGPGASA-N
MW337.46 g/mol
LogP1.22
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143358839) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID143358839
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CC1CCC1
InChIInChI=1S/C18H31N3O3/c1-18(2,3)15(19)17(24)21-9-5-8-14(21)16(23)20-13(11-22)10-12-6-4-7-12/h11-15H,4-10,19H2,1-3H3,(H,20,23)/t13?,14-,15+/m0/s1
InChIKeyUZLXKJVKIBBOMT-NOYMGPGASA-N
XLogP1.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
CID 143356919
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
(2S)-1-[(3S)-3-amino-4,4-dimethylpent-1-en-2-yl]-N-(1-cyclopropyl-3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide
CID 143101846
(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
phosphanylmethyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 70822851
1-(2-amino-3,3-dimethylbutanoyl)piperidine-2-carboxamide
CID 76894481
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175953919

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide (CID 143358839) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CC1CCC1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is UZLXKJVKIBBOMT-NOYMGPGASA-N. The full InChI is InChI=1S/C18H31N3O3/c1-18(2,3)15(19)17(24)21-9-5-8-14(21)16(23)20-13(11-22)10-12-6-4-7-12/h11-15H,4-10,19H2,1-3H3,(H,20,23)/t13?,14-,15+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 337.46 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143358839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).