[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C33H46N4O7 — CID 58899158

About [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58899158) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58899158
• Molecular Formula: C33H46N4O7
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.34
• IUPAC Name: [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccccc1
• InChI: InChI=1S/C33H46N4O7/c1-17(2)26(24(38)19-11-9-8-10-12-19)44-31(43)36-27(32(3,4)5)30(42)37-16-20-22(33(20,6)7)23(37)29(41)35-21(15-18-13-14-18)25(39)28(34)40/h8-12,17-18,20-23,26-27H,13-16H2,1-7H3,(H2,34,40)(H,35,41)(H,36,43)/t20-,21?,22-,23-,26+,27+/m0/s1
• InChIKey: SMTWYTRGJRUJIB-COVXNMIESA-N
• XLogP: 2.86
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58899158) is [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccccc1.

What is the InChIKey of [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SMTWYTRGJRUJIB-COVXNMIESA-N. The full InChI is InChI=1S/C33H46N4O7/c1-17(2)26(24(38)19-11-9-8-10-12-19)44-31(43)36-27(32(3,4)5)30(42)37-16-20-22(33(20,6)7)23(37)29(41)35-21(15-18-13-14-18)25(39)28(34)40/h8-12,17-18,20-23,26-27H,13-16H2,1-7H3,(H2,34,40)(H,35,41)(H,36,43)/t20-,21?,22-,23-,26+,27+/m0/s1.

What are the key properties of [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 610.75 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).