methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate

C24H37NO5 — CID 58262678

IUPACmethyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate
SMILESCOC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)C(C)(C)C)C2(C)C)CC1CC1
InChIInChI=1S/C24H37NO5/c1-13(23(2,3)4)21(28)25-12-16-18(24(16,5)6)19(25)17(26)11-15(10-14-8-9-14)20(27)22(29)30-7/h13-16,18-19H,8-12H2,1-7H3/t13-,15?,16+,18+,19-/m1/s1
InChIKeyCFCRUPYOKKHJRA-ZBOGSRDLSA-N
MW419.56 g/mol
LogP3.27
Rot. Bonds8

About methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate

methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate (PubChem CID 58262678) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate
PubChem CID58262678
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Namemethyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate
SMILESCOC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)C(C)(C)C)C2(C)C)CC1CC1
InChIInChI=1S/C24H37NO5/c1-13(23(2,3)4)21(28)25-12-16-18(24(16,5)6)19(25)17(26)11-15(10-14-8-9-14)20(27)22(29)30-7/h13-16,18-19H,8-12H2,1-7H3/t13-,15?,16+,18+,19-/m1/s1
InChIKeyCFCRUPYOKKHJRA-ZBOGSRDLSA-N
XLogP3.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate with MolForge

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Related Compounds

N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21017125
tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 161463135
methyl (2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262941
5-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 58262650
(4-fluorophenyl)methyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 159916465
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 158756365
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 58262974
(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 58132347
1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158860601
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158756364
methyl 4-cyclopropyl-3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
CID 58908841
3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
CID 158092519

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate (CID 58262678) is methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate is COC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)C(C)(C)C)C2(C)C)CC1CC1.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate?
The InChIKey is CFCRUPYOKKHJRA-ZBOGSRDLSA-N. The full InChI is InChI=1S/C24H37NO5/c1-13(23(2,3)4)21(28)25-12-16-18(24(16,5)6)19(25)17(26)11-15(10-14-8-9-14)20(27)22(29)30-7/h13-16,18-19H,8-12H2,1-7H3/t13-,15?,16+,18+,19-/m1/s1.
What are the key properties of methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate?
methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate has a molecular weight of 419.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate is sourced from PubChem (CID 58262678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).