(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane

C23H42N4O5 — CID 143363425

IUPAC(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane
SMILESCC(C)C.CO.NCC(=O)N1CC2CCC[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C18H28N4O4.C4H10.CH4O/c19-8-14(23)22-9-11-5-2-6-12(11)15(22)18(26)21-13(16(24)17(20)25)7-10-3-1-4-10;1-4(2)3;1-2/h10-13,15H,1-9,19H2,(H2,20,25)(H,21,26);4H,1-3H3;2H,1H3/t11?,12-,13?,15?;;/m0../s1
InChIKeyBUHVIMUGUCQJJD-APSUHDCNSA-N
MW454.61 g/mol
LogP0.57
Rot. Bonds7

About (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane

(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane (PubChem CID 143363425) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane.

Molecular Properties

Compound Name(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane
PubChem CID143363425
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Name(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane
SMILESCC(C)C.CO.NCC(=O)N1CC2CCC[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O
InChIInChI=1S/C18H28N4O4.C4H10.CH4O/c19-8-14(23)22-9-11-5-2-6-12(11)15(22)18(26)21-13(16(24)17(20)25)7-10-3-1-4-10;1-4(2)3;1-2/h10-13,15H,1-9,19H2,(H2,20,25)(H,21,26);4H,1-3H3;2H,1H3/t11?,12-,13?,15?;;/m0../s1
InChIKeyBUHVIMUGUCQJJD-APSUHDCNSA-N
XLogP0.57
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane with MolForge

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Related Compounds

(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70331785
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 20846032
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123706595
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-ethyl-1-methylpyrrolidine-2-carboxamide
CID 143102629
(3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-aminopropanoyl]-3-propylpyrrolidine-2-carboxamide;methanol
CID 143362378
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21017165
2-(4-aminopentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895540
2-(3-methylpentanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890947
[(2R)-3-methylbutan-2-yl] N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58908778
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766730
tert-butyl N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-[(1S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705737
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143315233

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane?
The IUPAC name of (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane (CID 143363425) is (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane.
What is the SMILES notation for (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane?
The canonical SMILES for (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane is CC(C)C.CO.NCC(=O)N1CC2CCC[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O.
What is the InChIKey of (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane?
The InChIKey is BUHVIMUGUCQJJD-APSUHDCNSA-N. The full InChI is InChI=1S/C18H28N4O4.C4H10.CH4O/c19-8-14(23)22-9-11-5-2-6-12(11)15(22)18(26)21-13(16(24)17(20)25)7-10-3-1-4-10;1-4(2)3;1-2/h10-13,15H,1-9,19H2,(H2,20,25)(H,21,26);4H,1-3H3;2H,1H3/t11?,12-,13?,15?;;/m0../s1.
What are the key properties of (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane?
(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane has a molecular weight of 454.61 g/mol, XLogP of 0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane is sourced from PubChem (CID 143363425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).