(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C23H38N4O4 — CID 70331813

IUPAC(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C23H38N4O4/c1-22(2,3)18(24)21(31)27-11-14-13(8-9-23(14,4)5)16(27)20(30)26-15(10-12-6-7-12)17(28)19(25)29/h12-16,18H,6-11,24H2,1-5H3,(H2,25,29)(H,26,30)/t13-,14-,15?,16-,18+/m0/s1
InChIKeyGHTJGNHMHAGBKK-ILNDBMBRSA-N
MW434.58 g/mol
LogP0.96
Rot. Bonds7

About (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70331813) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID70331813
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C23H38N4O4/c1-22(2,3)18(24)21(31)27-11-14-13(8-9-23(14,4)5)16(27)20(30)26-15(10-12-6-7-12)17(28)19(25)29/h12-16,18H,6-11,24H2,1-5H3,(H2,25,29)(H,26,30)/t13-,14-,15?,16-,18+/m0/s1
InChIKeyGHTJGNHMHAGBKK-ILNDBMBRSA-N
XLogP0.96
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 70316526
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705594
(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
(1R,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1R,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 160904333
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-(2-amino-3,3-dimethylbutanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 70307585
(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70331424
(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174186026
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885347
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58818635
(1R)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818626
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58769906
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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 70331813) is (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@H](CCC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.
What is the InChIKey of (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is GHTJGNHMHAGBKK-ILNDBMBRSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-22(2,3)18(24)21(31)27-11-14-13(8-9-23(14,4)5)16(27)20(30)26-15(10-12-6-7-12)17(28)19(25)29/h12-16,18H,6-11,24H2,1-5H3,(H2,25,29)(H,26,30)/t13-,14-,15?,16-,18+/m0/s1.
What are the key properties of (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70331813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).