N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

C41H68N6O7 — CID 143354366

IUPACN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
SMILESCC.CC.CC(C)(C)C(NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O.CCC
InChIInChI=1S/C34H48N6O7.C3H8.2C2H6/c1-33(2,3)24(18-40-29(44)20-13-7-8-14-21(20)30(40)45)37-32(47)38-26(34(4,5)6)31(46)39-16-10-15-23(39)28(43)36-22(25(41)27(35)42)17-19-11-9-12-19;1-3-2;2*1-2/h7-8,13-14,19,22-24,26H,9-12,15-18H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,47);3H2,1-2H3;2*1-2H3/t22?,23?,24-,26?;;;/m1.../s1
InChIKeyIQIJNSJDZXTNPV-RDRWNJBSSA-N
MW757.03 g/mol
LogP5.60
Rot. Bonds11

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143354366) has the molecular formula C41H68N6O7 and a molecular weight of 757.03 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

Compound NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
PubChem CID143354366
Molecular FormulaC41H68N6O7
Molecular Weight757.03 g/mol
Exact Mass756.51
IUPAC NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
SMILESCC.CC.CC(C)(C)C(NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O.CCC
InChIInChI=1S/C34H48N6O7.C3H8.2C2H6/c1-33(2,3)24(18-40-29(44)20-13-7-8-14-21(20)30(40)45)37-32(47)38-26(34(4,5)6)31(46)39-16-10-15-23(39)28(43)36-22(25(41)27(35)42)17-19-11-9-12-19;1-3-2;2*1-2/h7-8,13-14,19,22-24,26H,9-12,15-18H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,47);3H2,1-2H3;2*1-2H3/t22?,23?,24-,26?;;;/m1.../s1
InChIKeyIQIJNSJDZXTNPV-RDRWNJBSSA-N
XLogP5.60
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.03
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane with MolForge

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Related Compounds

(2S,3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-butyl-1-[(2S)-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70320298
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143358620
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[3,3-dimethyl-1-(2-oxo-3,4-dihydropyridin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143100580
(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
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane;sulfane
CID 143356550
ethane;2-methylpropyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate;propane
CID 143354877
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143363383
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-[methyl-(N-methylanilino)sulfanyloxyamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143356551
ethane;furan-2-ylmethyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate;propane
CID 143360336
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143354733
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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane (CID 143354366) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane.
What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is CC.CC.CC(C)(C)C(NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O.CCC.
What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
The InChIKey is IQIJNSJDZXTNPV-RDRWNJBSSA-N. The full InChI is InChI=1S/C34H48N6O7.C3H8.2C2H6/c1-33(2,3)24(18-40-29(44)20-13-7-8-14-21(20)30(40)45)37-32(47)38-26(34(4,5)6)31(46)39-16-10-15-23(39)28(43)36-22(25(41)27(35)42)17-19-11-9-12-19;1-3-2;2*1-2/h7-8,13-14,19,22-24,26H,9-12,15-18H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,47);3H2,1-2H3;2*1-2H3/t22?,23?,24-,26?;;;/m1.../s1.
What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane?
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 757.03 g/mol, XLogP of 5.60, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143354366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).