[(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate

C34H55N5O8 — CID 58818433

About [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate

[(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate (PubChem CID 58818433) has the molecular formula C34H55N5O8 and a molecular weight of 661.84 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate
• PubChem CID: 58818433
• Molecular Formula: C34H55N5O8
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.41
• IUPAC Name: [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C34H55N5O8/c1-18(2)47-32(45)46-17-23(20-13-8-9-14-20)37-31(44)38-27(33(3,4)5)30(43)39-16-21-24(34(21,6)7)25(39)29(42)36-22(26(40)28(35)41)15-19-11-10-12-19/h18-25,27H,8-17H2,1-7H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t21-,22?,23+,24-,25-,27+/m0/s1
• InChIKey: XETKKNPIKTYRAE-QJAMBONQSA-N
• XLogP: 3.03
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	3.03
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-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate?

The IUPAC name of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate (CID 58818433) is [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate.

What is the SMILES notation for [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate?

The canonical SMILES for [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate is CC(C)OC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C1CCCC1.

What is the InChIKey of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate?

The InChIKey is XETKKNPIKTYRAE-QJAMBONQSA-N. The full InChI is InChI=1S/C34H55N5O8/c1-18(2)47-32(45)46-17-23(20-13-8-9-14-20)37-31(44)38-27(33(3,4)5)30(43)39-16-21-24(34(21,6)7)25(39)29(42)36-22(26(40)28(35)41)15-19-11-10-12-19/h18-25,27H,8-17H2,1-7H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t21-,22?,23+,24-,25-,27+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate?

[(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate has a molecular weight of 661.84 g/mol, XLogP of 3.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-2-cyclopentylethyl] propan-2-yl carbonate is sourced from PubChem (CID 58818433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).