[(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate

C30H49N5O8 — CID 143361965

About [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate

[(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate (PubChem CID 143361965) has the molecular formula C30H49N5O8 and a molecular weight of 607.75 g/mol. Its IUPAC name is [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate
• PubChem CID: 143361965
• Molecular Formula: C30H49N5O8
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.36
• IUPAC Name: [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate
• SMILES: COC(=O)OC[C@@H](NC(=O)NC(C(=O)N1CC2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C30H49N5O8/c1-15(2)19(14-43-28(41)42-8)33-27(40)34-23(29(3,4)5)26(39)35-13-17-20(30(17,6)7)21(35)25(38)32-18(22(36)24(31)37)12-16-10-9-11-16/h15-21,23H,9-14H2,1-8H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t17?,18?,19-,20+,21?,23?/m1/s1
• InChIKey: NZQBZZFQPYRQGO-VCXUZBJNSA-N
• XLogP: 1.72
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• 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)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate?

The IUPAC name of [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate (CID 143361965) is [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate.

What is the SMILES notation for [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate?

The canonical SMILES for [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate is COC(=O)OC[C@@H](NC(=O)NC(C(=O)N1CC2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)C.

What is the InChIKey of [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate?

The InChIKey is NZQBZZFQPYRQGO-VCXUZBJNSA-N. The full InChI is InChI=1S/C30H49N5O8/c1-15(2)19(14-43-28(41)42-8)33-27(40)34-23(29(3,4)5)26(39)35-13-17-20(30(17,6)7)21(35)25(38)32-18(22(36)24(31)37)12-16-10-9-11-16/h15-21,23H,9-14H2,1-8H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t17?,18?,19-,20+,21?,23?/m1/s1.

What are the key properties of [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate?

[(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate has a molecular weight of 607.75 g/mol, XLogP of 1.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-[(1R)-2-[(4-amino-1-cyclobutyl-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-methylbutyl] methyl carbonate is sourced from PubChem (CID 143361965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).