tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate

C34H55N3O9 — CID 58605912

About tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate

tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate (PubChem CID 58605912) has the molecular formula C34H55N3O9 and a molecular weight of 649.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
• PubChem CID: 58605912
• Molecular Formula: C34H55N3O9
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.39
• IUPAC Name: tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
• SMILES: COCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H55N3O9/c1-32(2,3)45-24(38)15-16-35-30(42)28(40)23(19-44-9)36-29(41)27-26-22(34(26,7)8)18-37(27)31(43)21(20-13-11-10-12-14-20)17-25(39)46-33(4,5)6/h20-23,26-27H,10-19H2,1-9H3,(H,35,42)(H,36,41)/t21-,22?,23?,26-,27-/m0/s1
• InChIKey: LAPORSZSVRMACZ-MCFYLCHASA-N
• XLogP: 2.95
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate (CID 58605912) is tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate is COCC(NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?

The InChIKey is LAPORSZSVRMACZ-MCFYLCHASA-N. The full InChI is InChI=1S/C34H55N3O9/c1-32(2,3)45-24(38)15-16-35-30(42)28(40)23(19-44-9)36-29(41)27-26-22(34(26,7)8)18-37(27)31(43)21(20-13-11-10-12-14-20)17-25(39)46-33(4,5)6/h20-23,26-27H,10-19H2,1-9H3,(H,35,42)(H,36,41)/t21-,22?,23?,26-,27-/m0/s1.

What are the key properties of tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?

tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate has a molecular weight of 649.83 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-cyclohexyl-4-[(1R,2S)-2-[[1-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate is sourced from PubChem (CID 58605912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).