2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C37H61N5O7 — CID 143361946

About 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 143361946) has the molecular formula C37H61N5O7 and a molecular weight of 687.92 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 143361946
• Molecular Formula: C37H61N5O7
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.46
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)C1=C2[C@@H](C1)CN(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)OCC(C)(C)C)C(C)(C)C)C(C)(C)C)[C@@H]2C(=O)NCC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C37H61N5O7/c1-20(2)24-16-23-18-42(26(25(23)24)31(45)39-17-22(27(43)30(38)44)15-21-13-12-14-21)32(46)28(36(6,7)8)40-34(48)41-29(37(9,10)11)33(47)49-19-35(3,4)5/h20-23,26,28-29H,12-19H2,1-11H3,(H2,38,44)(H,39,45)(H2,40,41,48)/t22?,23-,26-,28+,29-/m0/s1
• InChIKey: PJJLNUIMAGVMJV-ROSZAQOVSA-N
• XLogP: 3.86
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 143361946) is 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)C1=C2[C@@H](C1)CN(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)OCC(C)(C)C)C(C)(C)C)C(C)(C)C)[C@@H]2C(=O)NCC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is PJJLNUIMAGVMJV-ROSZAQOVSA-N. The full InChI is InChI=1S/C37H61N5O7/c1-20(2)24-16-23-18-42(26(25(23)24)31(45)39-17-22(27(43)30(38)44)15-21-13-12-14-21)32(46)28(36(6,7)8)40-34(48)41-29(37(9,10)11)33(47)49-19-35(3,4)5/h20-23,26,28-29H,12-19H2,1-11H3,(H2,38,44)(H,39,45)(H2,40,41,48)/t22?,23-,26-,28+,29-/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 687.92 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2R)-2-[[(2S)-1-[(2S,5R)-2-[[4-amino-2-(cyclobutylmethyl)-3,4-dioxobutyl]carbamoyl]-7-propan-2-yl-3-azabicyclo[3.2.0]hept-1(7)-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 143361946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).