N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C24H42N6O5 — CID 143358614

IUPACN-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CNC(=O)NC(C(=O)N1CCCC1C(=O)NC(NC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C24H42N6O5/c1-23(2,3)13-26-22(35)28-17(24(4,5)6)21(34)30-12-8-11-15(30)20(33)29-19(16(31)18(25)32)27-14-9-7-10-14/h14-15,17,19,27H,7-13H2,1-6H3,(H2,25,32)(H,29,33)(H2,26,28,35)
InChIKeyXKTNHDGFPMABGM-UHFFFAOYSA-N
MW494.64 g/mol
LogP0.38
Rot. Bonds9

About N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143358614) has the molecular formula C24H42N6O5 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143358614
Molecular FormulaC24H42N6O5
Molecular Weight494.64 g/mol
Exact Mass494.32
IUPAC NameN-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CNC(=O)NC(C(=O)N1CCCC1C(=O)NC(NC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C24H42N6O5/c1-23(2,3)13-26-22(35)28-17(24(4,5)6)21(34)30-12-8-11-15(30)20(33)29-19(16(31)18(25)32)27-14-9-7-10-14/h14-15,17,19,27H,7-13H2,1-6H3,(H2,25,32)(H,29,33)(H2,26,28,35)
InChIKeyXKTNHDGFPMABGM-UHFFFAOYSA-N
XLogP0.38
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[3-amino-1-(cyclopropylamino)-2,3-dioxopropyl]-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 143359747
(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
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
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
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
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
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;butane;methylcyclobutane;2-methylpropane
CID 143102572
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143360265
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
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
propan-2-yl 2-[[1-[2-[(1-amino-5-methyl-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143315023
(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-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143358614) is N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)CNC(=O)NC(C(=O)N1CCCC1C(=O)NC(NC1CCC1)C(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XKTNHDGFPMABGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O5/c1-23(2,3)13-26-22(35)28-17(24(4,5)6)21(34)30-12-8-11-15(30)20(33)29-19(16(31)18(25)32)27-14-9-7-10-14/h14-15,17,19,27H,7-13H2,1-6H3,(H2,25,32)(H,29,33)(H2,26,28,35).
What are the key properties of N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(cyclobutylamino)-2,3-dioxopropyl]-1-[2-(2,2-dimethylpropylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143358614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).