tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate

C35H58N6O7 — CID 59551405

About tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate

tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate (PubChem CID 59551405) has the molecular formula C35H58N6O7 and a molecular weight of 674.88 g/mol. Its IUPAC name is tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate
• PubChem CID: 59551405
• Molecular Formula: C35H58N6O7
• Molecular Weight: 674.88 g/mol
• Exact Mass: 674.44
• IUPAC Name: tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CN(C(=O)OC(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C35H58N6O7/c1-30(2,3)24(38-28(46)39-31(4,5)6)27(45)41-19-34(33(10,11)35(34)17-40(18-35)29(47)48-32(7,8)9)16-22(41)26(44)37-21(23(42)25(36)43)15-20-13-12-14-20/h20-22,24H,12-19H2,1-11H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t21?,22-,24+,34+/m0/s1
• InChIKey: MFJBTMQUVLQUIY-RLAAMZADSA-N
• XLogP: 3.09
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.88
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate?

The IUPAC name of tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate (CID 59551405) is tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate.

What is the SMILES notation for tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate?

The canonical SMILES for tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CN(C(=O)OC(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate?

The InChIKey is MFJBTMQUVLQUIY-RLAAMZADSA-N. The full InChI is InChI=1S/C35H58N6O7/c1-30(2,3)24(38-28(46)39-31(4,5)6)27(45)41-19-34(33(10,11)35(34)17-40(18-35)29(47)48-32(7,8)9)16-22(41)26(44)37-21(23(42)25(36)43)15-20-13-12-14-20/h20-22,24H,12-19H2,1-11H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t21?,22-,24+,34+/m0/s1.

What are the key properties of tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate?

tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate has a molecular weight of 674.88 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R,8S)-8-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-2,7-diazadispiro[3.0.45.14]decane-2-carboxylate is sourced from PubChem (CID 59551405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).