(1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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

C39H62N6O7 — CID 59248014

About (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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 59248014) has the molecular formula C39H62N6O7 and a molecular weight of 726.96 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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: 59248014
• Molecular Formula: C39H62N6O7
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.47
• IUPAC Name: (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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
• SMILES: CCC[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
• InChI: InChI=1S/C39H62N6O7/c1-12-13-21-16-39(21,30(48)32(50)40-22-14-15-22)43-31(49)28-27-23(38(27,10)11)19-45(28)33(51)29(36(5,6)7)42-34(52)41-24(35(2,3)4)20-44-25(46)17-37(8,9)18-26(44)47/h21-24,27-29H,12-20H2,1-11H3,(H,40,50)(H,43,49)(H2,41,42,52)/t21-,23-,24+,27-,28-,29+,39+/m0/s1
• InChIKey: MNLOTFUBKZIOJT-WPQWELJPSA-N
• XLogP: 3.30
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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 59248014) is (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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 CCC[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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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 MNLOTFUBKZIOJT-WPQWELJPSA-N. The full InChI is InChI=1S/C39H62N6O7/c1-12-13-21-16-39(21,30(48)32(50)40-22-14-15-22)43-31(49)28-27-23(38(27,10)11)19-45(28)33(51)29(36(5,6)7)42-34(52)41-24(35(2,3)4)20-44-25(46)17-37(8,9)18-26(44)47/h21-24,27-29H,12-20H2,1-11H3,(H,40,50)(H,43,49)(H2,41,42,52)/t21-,23-,24+,27-,28-,29+,39+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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 726.96 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1R,2S)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-propylcyclopropyl]-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 59248014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).