[3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate

C30H45Cl2N5O9 — CID 163504050

About [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate

[3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate (PubChem CID 163504050) has the molecular formula C30H45Cl2N5O9 and a molecular weight of 690.62 g/mol. Its IUPAC name is [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate
• PubChem CID: 163504050
• Molecular Formula: C30H45Cl2N5O9
• Molecular Weight: 690.62 g/mol
• Exact Mass: 689.26
• IUPAC Name: [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate
• SMILES: CC(=O)OCC(C)(COC(C)=O)NC(=O)N[C@H](C(=O)N1C[C@@H]2CC(Cl)(Cl)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C30H45Cl2N5O9/c1-15(38)45-13-29(6,14-46-16(2)39)36-27(44)35-23(28(3,4)5)26(43)37-12-18-11-30(31,32)20(18)21(37)25(42)34-19(22(40)24(33)41)10-17-8-7-9-17/h17-21,23H,7-14H2,1-6H3,(H2,33,41)(H,34,42)(H2,35,36,44)/t18-,19?,20-,21-,23+/m0/s1
• InChIKey: CXCHKEOGPRNBDX-GRNGOJQOSA-N
• XLogP: 1.34
• TPSA: 203.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.62
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate?

The IUPAC name of [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate (CID 163504050) is [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate.

What is the SMILES notation for [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate?

The canonical SMILES for [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate is CC(=O)OCC(C)(COC(C)=O)NC(=O)N[C@H](C(=O)N1C[C@@H]2CC(Cl)(Cl)[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate?

The InChIKey is CXCHKEOGPRNBDX-GRNGOJQOSA-N. The full InChI is InChI=1S/C30H45Cl2N5O9/c1-15(38)45-13-29(6,14-46-16(2)39)36-27(44)35-23(28(3,4)5)26(43)37-12-18-11-30(31,32)20(18)21(37)25(42)34-19(22(40)24(33)41)10-17-8-7-9-17/h17-21,23H,7-14H2,1-6H3,(H2,33,41)(H,34,42)(H2,35,36,44)/t18-,19?,20-,21-,23+/m0/s1.

What are the key properties of [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate?

[3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate has a molecular weight of 690.62 g/mol, XLogP of 1.34, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dichloro-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropyl] acetate is sourced from PubChem (CID 163504050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).