N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane

C41H84N6O6 — CID 143101971

IUPACN-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane
SMILESCC.CC.CC.CCC.CCCCCN(CC)C(=O)CNC(=O)NC(C(=O)N1CC(C)(C)CC1C(=O)NC(CC1CCC1)C(C)=O)C(C)(C)C.NC=O
InChIInChI=1S/C31H55N5O5.C3H8.3C2H6.CH3NO/c1-9-11-12-16-35(10-2)25(38)19-32-29(41)34-26(30(4,5)6)28(40)36-20-31(7,8)18-24(36)27(39)33-23(21(3)37)17-22-14-13-15-22;1-3-2;3*1-2;2-1-3/h22-24,26H,9-20H2,1-8H3,(H,33,39)(H2,32,34,41);3H2,1-2H3;3*1-2H3;1H,(H2,2,3)
InChIKeyTXIMKJUWOKTUNA-UHFFFAOYSA-N
MW757.16 g/mol
LogP7.23
Rot. Bonds14

About N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane

N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane (PubChem CID 143101971) has the molecular formula C41H84N6O6 and a molecular weight of 757.16 g/mol. Its IUPAC name is N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane.

Molecular Properties

Compound NameN-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane
PubChem CID143101971
Molecular FormulaC41H84N6O6
Molecular Weight757.16 g/mol
Exact Mass756.65
IUPAC NameN-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane
SMILESCC.CC.CC.CCC.CCCCCN(CC)C(=O)CNC(=O)NC(C(=O)N1CC(C)(C)CC1C(=O)NC(CC1CCC1)C(C)=O)C(C)(C)C.NC=O
InChIInChI=1S/C31H55N5O5.C3H8.3C2H6.CH3NO/c1-9-11-12-16-35(10-2)25(38)19-32-29(41)34-26(30(4,5)6)28(40)36-20-31(7,8)18-24(36)27(39)33-23(21(3)37)17-22-14-13-15-22;1-3-2;3*1-2;2-1-3/h22-24,26H,9-20H2,1-8H3,(H,33,39)(H2,32,34,41);3H2,1-2H3;3*1-2H3;1H,(H2,2,3)
InChIKeyTXIMKJUWOKTUNA-UHFFFAOYSA-N
XLogP7.23
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.16
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide
CID 143363233
(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-cyclobutyl-4-methylpyrrolidine-2-carboxamide
CID 70936813
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143362299
(6S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxamide
CID 70936863
1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143354817
benzyl 2-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4,4-dichloropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;2,2-dimethylpropane
CID 143102560
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(hydroxyamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 118074845
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;methanethiol;2-methylpropane
CID 143358295
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[1-[ethyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143362306
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 91606157
tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate
CID 59551405
(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-cyclobutyl-1-[(2S)-3,3-dimethyl-2-[(3-methyloxetan-3-yl)carbamoylamino]butanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 70307584

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane?
The IUPAC name of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane (CID 143101971) is N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane.
What is the SMILES notation for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane?
The canonical SMILES for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane is CC.CC.CC.CCC.CCCCCN(CC)C(=O)CNC(=O)NC(C(=O)N1CC(C)(C)CC1C(=O)NC(CC1CCC1)C(C)=O)C(C)(C)C.NC=O.
What is the InChIKey of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane?
The InChIKey is TXIMKJUWOKTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N5O5.C3H8.3C2H6.CH3NO/c1-9-11-12-16-35(10-2)25(38)19-32-29(41)34-26(30(4,5)6)28(40)36-20-31(7,8)18-24(36)27(39)33-23(21(3)37)17-22-14-13-15-22;1-3-2;3*1-2;2-1-3/h22-24,26H,9-20H2,1-8H3,(H,33,39)(H2,32,34,41);3H2,1-2H3;3*1-2H3;1H,(H2,2,3).
What are the key properties of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane?
N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane has a molecular weight of 757.16 g/mol, XLogP of 7.23, 14 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-[[2-[ethyl(pentyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide;ethane;formamide;propane is sourced from PubChem (CID 143101971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).