(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H52N6O6 — CID 58845825

About (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845825) has the molecular formula C32H52N6O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58845825
• Molecular Formula: C32H52N6O6
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.39
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C32H52N6O6/c1-17(2)22(28(42)37-13-9-8-10-14-37)35-30(44)36-25(31(3,4)5)29(43)38-16-19-21(32(19,6)7)23(38)27(41)34-20(15-18-11-12-18)24(39)26(33)40/h17-23,25H,8-16H2,1-7H3,(H2,33,40)(H,34,41)(H2,35,36,44)/t19-,20-,21-,22-,23-,25+/m0/s1
• InChIKey: HRBHVINDVBKEDB-SQHJXKMMSA-N
• XLogP: 1.56
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845825) is (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N1CCCCC1.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HRBHVINDVBKEDB-SQHJXKMMSA-N. The full InChI is InChI=1S/C32H52N6O6/c1-17(2)22(28(42)37-13-9-8-10-14-37)35-30(44)36-25(31(3,4)5)29(43)38-16-19-21(32(19,6)7)23(38)27(41)34-20(15-18-11-12-18)24(39)26(33)40/h17-23,25H,8-16H2,1-7H3,(H2,33,40)(H,34,41)(H2,35,36,44)/t19-,20-,21-,22-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 616.80 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).