propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate

C26H39N5O8 — CID 143354050

About propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate

propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate (PubChem CID 143354050) has the molecular formula C26H39N5O8 and a molecular weight of 549.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
• PubChem CID: 143354050
• Molecular Formula: C26H39N5O8
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.28
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
• SMILES: CC(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2C=C2[C@H]1C(=O)NC(CO)C(=O)C(N)=O)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C26H39N5O8/c1-12(2)39-24(37)17(13-7-6-8-13)29-25(38)30-20(26(3,4)5)23(36)31-10-14-9-15(14)18(31)22(35)28-16(11-32)19(33)21(27)34/h9,12-14,16-18,20,32H,6-8,10-11H2,1-5H3,(H2,27,34)(H,28,35)(H2,29,30,38)/t14-,16?,17-,18-,20+/m0/s1
• InChIKey: RGCBGBJXXCSHHQ-UTLZNAOTSA-N
• XLogP: -0.88
• TPSA: 197.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate (CID 143354050) is propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate is CC(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2C=C2[C@H]1C(=O)NC(CO)C(=O)C(N)=O)C(C)(C)C)C1CCC1.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The InChIKey is RGCBGBJXXCSHHQ-UTLZNAOTSA-N. The full InChI is InChI=1S/C26H39N5O8/c1-12(2)39-24(37)17(13-7-6-8-13)29-25(38)30-20(26(3,4)5)23(36)31-10-14-9-15(14)18(31)22(35)28-16(11-32)19(33)21(27)34/h9,12-14,16-18,20,32H,6-8,10-11H2,1-5H3,(H2,27,34)(H,28,35)(H2,29,30,38)/t14-,16?,17-,18-,20+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate has a molecular weight of 549.63 g/mol, XLogP of -0.88, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-1-[(2S,5R)-2-[(4-amino-1-hydroxy-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate is sourced from PubChem (CID 143354050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).