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

C38H60N6O7 — CID 25168418

IUPAC(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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(=O)NC1CC1
InChIInChI=1S/C38H60N6O7/c1-12-20-15-38(20,29(47)31(49)39-21-13-14-21)42-30(48)27-26-22(37(26,10)11)18-44(27)32(50)28(35(5,6)7)41-33(51)40-23(34(2,3)4)19-43-24(45)16-36(8,9)17-25(43)46/h20-23,26-28H,12-19H2,1-11H3,(H,39,49)(H,42,48)(H2,40,41,51)/t20-,22+,23-,26+,27+,28-,38+/m1/s1
InChIKeyVSCUIHFMZCOOKW-FGAMDSKGSA-N
MW712.93 g/mol
LogP2.91
Rot. Bonds11

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

(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25168418) has the molecular formula C38H60N6O7 and a molecular weight of 712.93 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25168418
Molecular FormulaC38H60N6O7
Molecular Weight712.93 g/mol
Exact Mass712.45
IUPAC Name(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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(=O)NC1CC1
InChIInChI=1S/C38H60N6O7/c1-12-20-15-38(20,29(47)31(49)39-21-13-14-21)42-30(48)27-26-22(37(26,10)11)18-44(27)32(50)28(35(5,6)7)41-33(51)40-23(34(2,3)4)19-43-24(45)16-36(8,9)17-25(43)46/h20-23,26-28H,12-19H2,1-11H3,(H,39,49)(H,42,48)(H2,40,41,51)/t20-,22+,23-,26+,27+,28-,38+/m1/s1
InChIKeyVSCUIHFMZCOOKW-FGAMDSKGSA-N
XLogP2.91
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.93
LogP ≤ 52.91
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)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25168418) is (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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(=O)NC1CC1.
What is the InChIKey of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VSCUIHFMZCOOKW-FGAMDSKGSA-N. The full InChI is InChI=1S/C38H60N6O7/c1-12-20-15-38(20,29(47)31(49)39-21-13-14-21)42-30(48)27-26-22(37(26,10)11)18-44(27)32(50)28(35(5,6)7)41-33(51)40-23(34(2,3)4)19-43-24(45)16-36(8,9)17-25(43)46/h20-23,26-28H,12-19H2,1-11H3,(H,39,49)(H,42,48)(H2,40,41,51)/t20-,22+,23-,26+,27+,28-,38+/m1/s1.
What are the key properties of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 712.93 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-ethylcyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25168418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).