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

C37H58N6O7 — CID 25168834

About (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-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-methylcyclopropyl]-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 25168834) has the molecular formula C37H58N6O7 and a molecular weight of 698.91 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-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-methylcyclopropyl]-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: 25168834
• Molecular Formula: C37H58N6O7
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.44
• IUPAC Name: (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-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: C[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/C37H58N6O7/c1-19-14-37(19,28(46)30(48)38-20-12-13-20)41-29(47)26-25-21(36(25,10)11)17-43(26)31(49)27(34(5,6)7)40-32(50)39-22(33(2,3)4)18-42-23(44)15-35(8,9)16-24(42)45/h19-22,25-27H,12-18H2,1-11H3,(H,38,48)(H,41,47)(H2,39,40,50)/t19-,21+,22-,25+,26+,27-,37+/m1/s1
• InChIKey: RZIHHEPYBXTJHW-ZZLNOGKSSA-N
• XLogP: 2.52
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	2.52
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-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-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-methylcyclopropyl]-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 25168834) is (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-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-methylcyclopropyl]-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-methylcyclopropyl]-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 C[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-methylcyclopropyl]-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 RZIHHEPYBXTJHW-ZZLNOGKSSA-N. The full InChI is InChI=1S/C37H58N6O7/c1-19-14-37(19,28(46)30(48)38-20-12-13-20)41-29(47)26-25-21(36(25,10)11)17-43(26)31(49)27(34(5,6)7)40-32(50)39-22(33(2,3)4)18-42-23(44)15-35(8,9)16-24(42)45/h19-22,25-27H,12-18H2,1-11H3,(H,38,48)(H,41,47)(H2,39,40,50)/t19-,21+,22-,25+,26+,27-,37+/m1/s1.

What are the key properties of (1R,2S,5S)-N-[(1S,2R)-1-[2-(cyclopropylamino)-2-oxoacetyl]-2-methylcyclopropyl]-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-methylcyclopropyl]-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 698.91 g/mol, XLogP of 2.52, 10 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-methylcyclopropyl]-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 25168834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).