tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate

C37H58N2O7S — CID 58363333

About tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58363333) has the molecular formula C37H58N2O7S and a molecular weight of 674.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 58363333
• Molecular Formula: C37H58N2O7S
• Molecular Weight: 674.94 g/mol
• Exact Mass: 674.40
• IUPAC Name: tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(CCC)CC1
• InChI: InChI=1S/C37H58N2O7S/c1-11-14-34(17-18-34)47(44,45)38-30(43)35(20-24(35)12-2)22-27(40)26-21-37(33(9,10)36(37)15-13-16-36)23-39(26)29(42)25(31(3,4)5)19-28(41)46-32(6,7)8/h12,24-26H,2,11,13-23H2,1,3-10H3,(H,38,43)/t24-,25-,26+,35-,37-/m1/s1
• InChIKey: CNSNHGBDZWLUCR-GNEOPXCXSA-N
• XLogP: 6.11
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate (CID 58363333) is tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(CCC)CC1.

What is the InChIKey of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is CNSNHGBDZWLUCR-GNEOPXCXSA-N. The full InChI is InChI=1S/C37H58N2O7S/c1-11-14-34(17-18-34)47(44,45)38-30(43)35(20-24(35)12-2)22-27(40)26-21-37(33(9,10)36(37)15-13-16-36)23-39(26)29(42)25(31(3,4)5)19-28(41)46-32(6,7)8/h12,24-26H,2,11,13-23H2,1,3-10H3,(H,38,43)/t24-,25-,26+,35-,37-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 674.94 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58363333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).