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

C34H46N4O7 — CID 71067183

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

[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 71067183) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 71067183
• Molecular Formula: C34H46N4O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.34
• IUPAC Name: [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(C)[C@H](OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C1CCCCC1)C(=O)c1ccccc1
• InChI: InChI=1S/C34H46N4O7/c1-18(2)29(27(39)21-13-9-6-10-14-21)45-33(44)37-25(19-11-7-5-8-12-19)32(43)38-17-22-23(34(22,3)4)26(38)31(42)36-24(20-15-16-20)28(40)30(35)41/h6,9-10,13-14,18-20,22-26,29H,5,7-8,11-12,15-17H2,1-4H3,(H2,35,41)(H,36,42)(H,37,44)/t22-,23-,24?,25-,26-,29-/m0/s1
• InChIKey: YDMYIXCBMZXYHW-VJVISTIJSA-N
• XLogP: 3.00
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	3.00
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 [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 71067183) is [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

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

The canonical SMILES for [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)[C@H](OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C1CCCCC1)C(=O)c1ccccc1.

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

The InChIKey is YDMYIXCBMZXYHW-VJVISTIJSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-18(2)29(27(39)21-13-9-6-10-14-21)45-33(44)37-25(19-11-7-5-8-12-19)32(43)38-17-22-23(34(22,3)4)26(38)31(42)36-24(20-15-16-20)28(40)30(35)41/h6,9-10,13-14,18-20,22-26,29H,5,7-8,11-12,15-17H2,1-4H3,(H2,35,41)(H,36,42)(H,37,44)/t22-,23-,24?,25-,26-,29-/m0/s1.

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

[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] N-[(1S)-2-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 71067183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).