(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide

C20H34N4O4 — CID 70322014

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(C)(CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H34N4O4/c1-7-11-22-17(27)15(25)20(6,8-2)23-16(26)13-10-9-12-24(13)18(28)14(21)19(3,4)5/h7,13-14H,1,8-12,21H2,2-6H3,(H,22,27)(H,23,26)/t13-,14+,20?/m0/s1
InChIKeyJMTGWMFXIKBJCG-IODPJOFQSA-N
MW394.52 g/mol
LogP0.51
Rot. Bonds8

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70322014) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70322014
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(C)(CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C20H34N4O4/c1-7-11-22-17(27)15(25)20(6,8-2)23-16(26)13-10-9-12-24(13)18(28)14(21)19(3,4)5/h7,13-14H,1,8-12,21H2,2-6H3,(H,22,27)(H,23,26)/t13-,14+,20?/m0/s1
InChIKeyJMTGWMFXIKBJCG-IODPJOFQSA-N
XLogP0.51
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-oxohexan-2-yl)pyrrolidine-2-carboxamide
CID 143356919
1-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;propane
CID 162178931
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 143358839
(2S)-2-amino-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 58605297
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;butane;ethane;propan-2-amine
CID 143362861
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143362862
1-[3,3-dimethyl-2-[1-(1-oxothiolan-2-yl)propylcarbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143106058
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
phosphanylmethyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 70822851
(2S)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 61165533
1-(2-amino-3,3-dimethylbutanoyl)piperidine-2-carboxamide
CID 76894481

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(C)(CC)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-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is JMTGWMFXIKBJCG-IODPJOFQSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-7-11-22-17(27)15(25)20(6,8-2)23-16(26)13-10-9-12-24(13)18(28)14(21)19(3,4)5/h7,13-14H,1,8-12,21H2,2-6H3,(H,22,27)(H,23,26)/t13-,14+,20?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-methyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70322014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).