N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane

C26H48N4O5 — CID 165393708

IUPACN-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane
SMILESCC(C)C.CCC.CNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)CNC(=O)C(C)C
InChIInChI=1S/C19H30N4O5.C4H10.C3H8/c1-11(2)17(26)21-10-15(24)23-8-4-5-14(23)18(27)22-13(9-12-6-7-12)16(25)19(28)20-3;1-4(2)3;1-3-2/h11-14H,4-10H2,1-3H3,(H,20,28)(H,21,26)(H,22,27);4H,1-3H3;3H2,1-2H3
InChIKeyVCGBXIWIGAIHBG-UHFFFAOYSA-N
MW496.69 g/mol
LogP2.43
Rot. Bonds9

About N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane

N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane (PubChem CID 165393708) has the molecular formula C26H48N4O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane.

Molecular Properties

Compound NameN-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane
PubChem CID165393708
Molecular FormulaC26H48N4O5
Molecular Weight496.69 g/mol
Exact Mass496.36
IUPAC NameN-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane
SMILESCC(C)C.CCC.CNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)CNC(=O)C(C)C
InChIInChI=1S/C19H30N4O5.C4H10.C3H8/c1-11(2)17(26)21-10-15(24)23-8-4-5-14(23)18(27)22-13(9-12-6-7-12)16(25)19(28)20-3;1-4(2)3;1-3-2/h11-14H,4-10H2,1-3H3,(H,20,28)(H,21,26)(H,22,27);4H,1-3H3;3H2,1-2H3
InChIKeyVCGBXIWIGAIHBG-UHFFFAOYSA-N
XLogP2.43
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 67395765
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143350762
1-[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119042843
tert-butyl N-[2-[2-[[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane;2-methylpropane;propane
CID 143100521
(2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102301306
1-[2-[[2-cyclohexyl-2-[3-[(Z)-2-(methylideneamino)ethenyl]iminopropanoylamino]acetyl]amino]acetyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide
CID 143353426
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18748177
2-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]propanamide
CID 145388256
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
(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
2-[[3-[[(2S)-1-[2-[[3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 142953192
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The IUPAC name of N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane (CID 165393708) is N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane.
What is the SMILES notation for N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The canonical SMILES for N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane is CC(C)C.CCC.CNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)CNC(=O)C(C)C.
What is the InChIKey of N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The InChIKey is VCGBXIWIGAIHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5.C4H10.C3H8/c1-11(2)17(26)21-10-15(24)23-8-4-5-14(23)18(27)22-13(9-12-6-7-12)16(25)19(28)20-3;1-4(2)3;1-3-2/h11-14H,4-10H2,1-3H3,(H,20,28)(H,21,26)(H,22,27);4H,1-3H3;3H2,1-2H3.
What are the key properties of N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane has a molecular weight of 496.69 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane is sourced from PubChem (CID 165393708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).