[(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]-3-methylbutyl] propan-2-yl carbonate

C32H53N5O8 — CID 58818448

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]-3-methylbutyl] 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]-3-methylbutyl] propan-2-yl carbonate (PubChem CID 58818448) has the molecular formula C32H53N5O8 and a molecular weight of 635.80 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]-3-methylbutyl] 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]-3-methylbutyl] propan-2-yl carbonate
• PubChem CID: 58818448
• Molecular Formula: C32H53N5O8
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.39
• 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]-3-methylbutyl] 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)C(C)C
• InChI: InChI=1S/C32H53N5O8/c1-16(2)21(15-44-30(43)45-17(3)4)35-29(42)36-25(31(5,6)7)28(41)37-14-19-22(32(19,8)9)23(37)27(40)34-20(24(38)26(33)39)13-18-11-10-12-18/h16-23,25H,10-15H2,1-9H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t19-,20?,21+,22-,23-,25+/m0/s1
• InChIKey: HSHIGSXOXZDBPT-JBVMYTQMSA-N
• XLogP: 2.50
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	2.50
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]-3-methylbutyl] 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]-3-methylbutyl] propan-2-yl carbonate (CID 58818448) 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]-3-methylbutyl] 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]-3-methylbutyl] 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]-3-methylbutyl] 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)C(C)C.

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]-3-methylbutyl] propan-2-yl carbonate?

The InChIKey is HSHIGSXOXZDBPT-JBVMYTQMSA-N. The full InChI is InChI=1S/C32H53N5O8/c1-16(2)21(15-44-30(43)45-17(3)4)35-29(42)36-25(31(5,6)7)28(41)37-14-19-22(32(19,8)9)23(37)27(40)34-20(24(38)26(33)39)13-18-11-10-12-18/h16-23,25H,10-15H2,1-9H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t19-,20?,21+,22-,23-,25+/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]-3-methylbutyl] 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]-3-methylbutyl] propan-2-yl carbonate has a molecular weight of 635.80 g/mol, XLogP of 2.50, 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]-3-methylbutyl] propan-2-yl carbonate is sourced from PubChem (CID 58818448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).