[(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate

C33H53N5O8 — CID 58818657

About [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate

[(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate (PubChem CID 58818657) has the molecular formula C33H53N5O8 and a molecular weight of 647.81 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate
• PubChem CID: 58818657
• Molecular Formula: C33H53N5O8
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.39
• IUPAC Name: [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate
• SMILES: CC(C)[C@@H](COC(=O)OCC1CC1)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C33H53N5O8/c1-17(2)22(16-46-31(44)45-15-19-11-12-19)36-30(43)37-26(32(3,4)5)29(42)38-14-20-23(33(20,6)7)24(38)28(41)35-21(25(39)27(34)40)13-18-9-8-10-18/h17-24,26H,8-16H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20?,21?,22-,23?,24+,26-/m1/s1
• InChIKey: YFUZXLQWODELOX-OQYMEFRYSA-N
• XLogP: 2.50
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.81
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-[(2S)-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] cyclopropylmethyl carbonate?

The IUPAC name of [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate (CID 58818657) is [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate.

What is the SMILES notation for [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate?

The canonical SMILES for [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate is CC(C)[C@@H](COC(=O)OCC1CC1)NC(=O)N[C@H](C(=O)N1CC2C([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate?

The InChIKey is YFUZXLQWODELOX-OQYMEFRYSA-N. The full InChI is InChI=1S/C33H53N5O8/c1-17(2)22(16-46-31(44)45-15-19-11-12-19)36-30(43)37-26(32(3,4)5)29(42)38-14-20-23(33(20,6)7)24(38)28(41)35-21(25(39)27(34)40)13-18-9-8-10-18/h17-24,26H,8-16H2,1-7H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20?,21?,22-,23?,24+,26-/m1/s1.

What are the key properties of [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate?

[(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate has a molecular weight of 647.81 g/mol, XLogP of 2.50, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-1-[(2S)-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] cyclopropylmethyl carbonate is sourced from PubChem (CID 58818657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).