N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C33H48N6O6 — CID 143102508

IUPACN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(NC(=O)NC1(C(=O)NCc2ccccc2)CCCCC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C33H48N6O6/c1-32(2,3)26(29(43)39-18-10-13-24(39)28(42)36-23(19-21-14-15-21)25(40)27(34)41)37-31(45)38-33(16-8-5-9-17-33)30(44)35-20-22-11-6-4-7-12-22/h4,6-7,11-12,21,23-24,26H,5,8-10,13-20H2,1-3H3,(H2,34,41)(H,35,44)(H,36,42)(H2,37,38,45)
InChIKeyLBYPQPPFNFATFW-UHFFFAOYSA-N
MW624.78 g/mol
LogP2.05
Rot. Bonds12

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143102508) has the molecular formula C33H48N6O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143102508
Molecular FormulaC33H48N6O6
Molecular Weight624.78 g/mol
Exact Mass624.36
IUPAC NameN-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(NC(=O)NC1(C(=O)NCc2ccccc2)CCCCC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C33H48N6O6/c1-32(2,3)26(29(43)39-18-10-13-24(39)28(42)36-23(19-21-14-15-21)25(40)27(34)41)37-31(45)38-33(16-8-5-9-17-33)30(44)35-20-22-11-6-4-7-12-22/h4,6-7,11-12,21,23-24,26H,5,8-10,13-20H2,1-3H3,(H2,34,41)(H,35,44)(H,36,42)(H2,37,38,45)
InChIKeyLBYPQPPFNFATFW-UHFFFAOYSA-N
XLogP2.05
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.78
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355238
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
CID 143354145
N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 143101891
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102484
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 143356218
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
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332311
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(1-benzylsulfonylbut-3-en-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143106156
ethane;[(Z,2E)-2-ethylidenepent-3-enyl] 1-[[1-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
CID 143359241
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-4-methyl-2-phenylpent-1-en-3-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70320129
benzyl 2-[[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;pentane
CID 143352358
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143102508) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)C(NC(=O)NC1(C(=O)NCc2ccccc2)CCCCC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.
What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LBYPQPPFNFATFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O6/c1-32(2,3)26(29(43)39-18-10-13-24(39)28(42)36-23(19-21-14-15-21)25(40)27(34)41)37-31(45)38-33(16-8-5-9-17-33)30(44)35-20-22-11-6-4-7-12-22/h4,6-7,11-12,21,23-24,26H,5,8-10,13-20H2,1-3H3,(H2,34,41)(H,35,44)(H,36,42)(H2,37,38,45).
What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 624.78 g/mol, XLogP of 2.05, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).