N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol

C37H78N4O5 — CID 143353358

IUPACN-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol
SMILESCC.CC.CC.CC(C)(C)C.CCNC=O.CNC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(C)=O)C1CCCCC1.CO
InChIInChI=1S/C22H37N3O3.C5H12.C3H7NO.3C2H6.CH4O/c1-15(26)18(14-16-8-6-9-16)24-21(27)19-12-7-13-25(19)22(28)20(23-2)17-10-4-3-5-11-17;1-5(2,3)4;1-2-4-3-5;4*1-2/h16-20,23H,3-14H2,1-2H3,(H,24,27);1-4H3;3H,2H2,1H3,(H,4,5);3*1-2H3;2H,1H3
InChIKeySPAIQCDKNJHOMC-UHFFFAOYSA-N
MW659.05 g/mol
LogP6.90
Rot. Bonds10

About N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol

N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol (PubChem CID 143353358) has the molecular formula C37H78N4O5 and a molecular weight of 659.05 g/mol. Its IUPAC name is N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol.

Molecular Properties

Compound NameN-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol
PubChem CID143353358
Molecular FormulaC37H78N4O5
Molecular Weight659.05 g/mol
Exact Mass658.60
IUPAC NameN-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol
SMILESCC.CC.CC.CC(C)(C)C.CCNC=O.CNC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(C)=O)C1CCCCC1.CO
InChIInChI=1S/C22H37N3O3.C5H12.C3H7NO.3C2H6.CH4O/c1-15(26)18(14-16-8-6-9-16)24-21(27)19-12-7-13-25(19)22(28)20(23-2)17-10-4-3-5-11-17;1-5(2,3)4;1-2-4-3-5;4*1-2/h16-20,23H,3-14H2,1-2H3,(H,24,27);1-4H3;3H,2H2,1H3,(H,4,5);3*1-2H3;2H,1H3
InChIKeySPAIQCDKNJHOMC-UHFFFAOYSA-N
XLogP6.90
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 76749559
N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 143363018
3-[[1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxobutanoyl cyanide
CID 143353459
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide;ethane;N-(1-methylcyclohexyl)formamide;propane
CID 143351060
cyclopropyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262946
2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine
CID 163959270
tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
CID 143101961
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
N-benzyl-2-formamidoacetamide;ethane;propan-2-yl N-[1-[2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143353878

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol?
The IUPAC name of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol (CID 143353358) is N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol.
What is the SMILES notation for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol?
The canonical SMILES for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol is CC.CC.CC.CC(C)(C)C.CCNC=O.CNC(C(=O)N1CCCC1C(=O)NC(CC1CCC1)C(C)=O)C1CCCCC1.CO.
What is the InChIKey of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol?
The InChIKey is SPAIQCDKNJHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.C5H12.C3H7NO.3C2H6.CH4O/c1-15(26)18(14-16-8-6-9-16)24-21(27)19-12-7-13-25(19)22(28)20(23-2)17-10-4-3-5-11-17;1-5(2,3)4;1-2-4-3-5;4*1-2/h16-20,23H,3-14H2,1-2H3,(H,24,27);1-4H3;3H,2H2,1H3,(H,4,5);3*1-2H3;2H,1H3.
What are the key properties of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol?
N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol has a molecular weight of 659.05 g/mol, XLogP of 6.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;2,2-dimethylpropane;ethane;N-ethylformamide;methanol is sourced from PubChem (CID 143353358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).