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

C17H31N3O3 — CID 143356919

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
SMILESCCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C17H31N3O3/c1-5-6-8-12(11-21)19-15(22)13-9-7-10-20(13)16(23)14(18)17(2,3)4/h11-14H,5-10,18H2,1-4H3,(H,19,22)/t12?,13-,14+/m0/s1
InChIKeyJCJNYEYIMJWLEQ-KFTPUPIBSA-N
MW325.45 g/mol
LogP1.22
Rot. Bonds7

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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143356919) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
PubChem CID143356919
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
SMILESCCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C17H31N3O3/c1-5-6-8-12(11-21)19-15(22)13-9-7-10-20(13)16(23)14(18)17(2,3)4/h11-14H,5-10,18H2,1-4H3,(H,19,22)/t12?,13-,14+/m0/s1
InChIKeyJCJNYEYIMJWLEQ-KFTPUPIBSA-N
XLogP1.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 143358839
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 123424315
(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
CID 143361213
(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
1-(2-aminohexanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54870726
tert-butyl N-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]carbamate
CID 172739381
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300
(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 155118953
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide
CID 70322014
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 67562087
phosphanylmethyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 70822851

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide (CID 143356919) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide is CCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JCJNYEYIMJWLEQ-KFTPUPIBSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-5-6-8-12(11-21)19-15(22)13-9-7-10-20(13)16(23)14(18)17(2,3)4/h11-14H,5-10,18H2,1-4H3,(H,19,22)/t12?,13-,14+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 1.22, 7 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-oxohexan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143356919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).