(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane

C25H46N4O5 — CID 143354205

IUPAC(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane
SMILESCC.CC(=O)NC(C(=O)N1CC(C)C[C@H]1C(=O)NC(C)C(=O)C(N)=O)C(C)(C)C.CC1CCC1
InChIInChI=1S/C18H30N4O5.C5H10.C2H6/c1-9-7-12(16(26)20-10(2)13(24)15(19)25)22(8-9)17(27)14(18(4,5)6)21-11(3)23;1-5-3-2-4-5;1-2/h9-10,12,14H,7-8H2,1-6H3,(H2,19,25)(H,20,26)(H,21,23);5H,2-4H2,1H3;1-2H3/t9?,10?,12-,14?;;/m0../s1
InChIKeyXXKGDLRLJXOALP-XLVFOAJUSA-N
MW482.67 g/mol
LogP2.17
Rot. Bonds6

About (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane

(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane (PubChem CID 143354205) has the molecular formula C25H46N4O5 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane.

Molecular Properties

Compound Name(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane
PubChem CID143354205
Molecular FormulaC25H46N4O5
Molecular Weight482.67 g/mol
Exact Mass482.35
IUPAC Name(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane
SMILESCC.CC(=O)NC(C(=O)N1CC(C)C[C@H]1C(=O)NC(C)C(=O)C(N)=O)C(C)(C)C.CC1CCC1
InChIInChI=1S/C18H30N4O5.C5H10.C2H6/c1-9-7-12(16(26)20-10(2)13(24)15(19)25)22(8-9)17(27)14(18(4,5)6)21-11(3)23;1-5-3-2-4-5;1-2/h9-10,12,14H,7-8H2,1-6H3,(H2,19,25)(H,20,26)(H,21,23);5H,2-4H2,1H3;1-2H3/t9?,10?,12-,14?;;/m0../s1
InChIKeyXXKGDLRLJXOALP-XLVFOAJUSA-N
XLogP2.17
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane with MolForge

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Related Compounds

1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
tert-butyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
CID 143356982
cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143355250
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143353167
2-[[1-[2-[(4-amino-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetic acid;methylcyclobutane;pentane;propane
CID 143102614
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976572
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methylcyclopropane;propane
CID 143101849
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[(1-cyclopropyl-4-methyl-1-oxopentan-3-yl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143358023
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143362227
N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane;2-methylpropane
CID 143357012
N-(1-amino-5-methyl-1,2-dioxooctan-3-yl)-1-[2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide
CID 143315155

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane?
The IUPAC name of (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane (CID 143354205) is (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane.
What is the SMILES notation for (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane?
The canonical SMILES for (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane is CC.CC(=O)NC(C(=O)N1CC(C)C[C@H]1C(=O)NC(C)C(=O)C(N)=O)C(C)(C)C.CC1CCC1.
What is the InChIKey of (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane?
The InChIKey is XXKGDLRLJXOALP-XLVFOAJUSA-N. The full InChI is InChI=1S/C18H30N4O5.C5H10.C2H6/c1-9-7-12(16(26)20-10(2)13(24)15(19)25)22(8-9)17(27)14(18(4,5)6)21-11(3)23;1-5-3-2-4-5;1-2/h9-10,12,14H,7-8H2,1-6H3,(H2,19,25)(H,20,26)(H,21,23);5H,2-4H2,1H3;1-2H3/t9?,10?,12-,14?;;/m0../s1.
What are the key properties of (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane?
(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane has a molecular weight of 482.67 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane is sourced from PubChem (CID 143354205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).