(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H56N6O7 — CID 46884976

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
InChIInChI=1S/C35H56N6O7/c1-12-18-13-35(18,26(44)27(36)45)39-28(46)24-23-19(34(23,10)11)16-41(24)29(47)25(32(5,6)7)38-30(48)37-20(31(2,3)4)17-40-21(42)14-33(8,9)15-22(40)43/h18-20,23-25H,12-17H2,1-11H3,(H2,36,45)(H,39,46)(H2,37,38,48)/t18-,19+,20-,23+,24+,25-,35+/m1/s1
InChIKeyOHXINNHUBMQTOG-HJOQEMHYSA-N
MW672.87 g/mol
LogP2.11
Rot. Bonds10

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46884976) has the molecular formula C35H56N6O7 and a molecular weight of 672.87 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46884976
Molecular FormulaC35H56N6O7
Molecular Weight672.87 g/mol
Exact Mass672.42
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
InChIInChI=1S/C35H56N6O7/c1-12-18-13-35(18,26(44)27(36)45)39-28(46)24-23-19(34(23,10)11)16-41(24)29(47)25(32(5,6)7)38-30(48)37-20(31(2,3)4)17-40-21(42)14-33(8,9)15-22(40)43/h18-20,23-25H,12-17H2,1-11H3,(H2,36,45)(H,39,46)(H2,37,38,48)/t18-,19+,20-,23+,24+,25-,35+/m1/s1
InChIKeyOHXINNHUBMQTOG-HJOQEMHYSA-N
XLogP2.11
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.87
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46884976) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@@H]1C[C@@]1(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is OHXINNHUBMQTOG-HJOQEMHYSA-N. The full InChI is InChI=1S/C35H56N6O7/c1-12-18-13-35(18,26(44)27(36)45)39-28(46)24-23-19(34(23,10)11)16-41(24)29(47)25(32(5,6)7)38-30(48)37-20(31(2,3)4)17-40-21(42)14-33(8,9)15-22(40)43/h18-20,23-25H,12-17H2,1-11H3,(H2,36,45)(H,39,46)(H2,37,38,48)/t18-,19+,20-,23+,24+,25-,35+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 672.87 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethyl-1-oxamoylcyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46884976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).