[(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate

C30H49N5O8 — CID 143363376

About [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate

[(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate (PubChem CID 143363376) has the molecular formula C30H49N5O8 and a molecular weight of 607.75 g/mol. Its IUPAC name is [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate
• PubChem CID: 143363376
• Molecular Formula: C30H49N5O8
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.36
• IUPAC Name: [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate
• SMILES: COC(=O)OC[C@@H](NC(=O)NC(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(C)(C)C
• InChI: InChI=1S/C30H49N5O8/c1-28(2,3)18(14-43-27(41)42-9)33-26(40)34-22(29(4,5)6)25(39)35-13-16-19(30(16,7)8)20(35)24(38)32-17(12-15-10-11-15)21(36)23(31)37/h15-20,22H,10-14H2,1-9H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t16-,17?,18+,19-,20-,22?/m0/s1
• InChIKey: BHAYSFSLTAGXIP-SAEYABGISA-N
• XLogP: 1.72
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate?

The IUPAC name of [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate (CID 143363376) is [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate.

What is the SMILES notation for [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate?

The canonical SMILES for [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate is COC(=O)OC[C@@H](NC(=O)NC(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(C)(C)C.

What is the InChIKey of [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate?

The InChIKey is BHAYSFSLTAGXIP-SAEYABGISA-N. The full InChI is InChI=1S/C30H49N5O8/c1-28(2,3)18(14-43-27(41)42-9)33-26(40)34-22(29(4,5)6)25(39)35-13-16-19(30(16,7)8)20(35)24(38)32-17(12-15-10-11-15)21(36)23(31)37/h15-20,22H,10-14H2,1-9H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t16-,17?,18+,19-,20-,22?/m0/s1.

What are the key properties of [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate?

[(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate has a molecular weight of 607.75 g/mol, XLogP of 1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[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]carbamoylamino]-3,3-dimethylbutyl] methyl carbonate is sourced from PubChem (CID 143363376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).