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

About tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)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-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate (PubChem CID 147928740) has the molecular formula C35H55N3O7S and a molecular weight of 661.91 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)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-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate
PubChem CID	147928740
Molecular Formula	C35H55N3O7S
Molecular Weight	661.91 g/mol
Exact Mass	661.38
IUPAC Name	tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)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)N1CCCC1
InChI	InChI=1S/C35H55N3O7S/c1-10-23-19-33(23,29(42)36-46(43,44)37-16-11-12-17-37)21-26(39)25-20-35(32(8,9)34(35)14-13-15-34)22-38(25)28(41)24(30(2,3)4)18-27(40)45-31(5,6)7/h10,23-25H,1,11-22H2,2-9H3,(H,36,42)/t23-,24-,25+,33-,35-/m1/s1
InChIKey	IJLGKMMPTBSMDA-GHTTYEJASA-N
XLogP	4.79
TPSA	130.16 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.91
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)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-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate (CID 147928740) is tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)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-(pyrrolidin-1-ylsulfonylcarbamoyl)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-(pyrrolidin-1-ylsulfonylcarbamoyl)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)N1CCCC1.

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

The InChIKey is IJLGKMMPTBSMDA-GHTTYEJASA-N. The full InChI is InChI=1S/C35H55N3O7S/c1-10-23-19-33(23,29(42)36-46(43,44)37-16-11-12-17-37)21-26(39)25-20-35(32(8,9)34(35)14-13-15-34)22-38(25)28(41)24(30(2,3)4)18-27(40)45-31(5,6)7/h10,23-25H,1,11-22H2,2-9H3,(H,36,42)/t23-,24-,25+,33-,35-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)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-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 661.91 g/mol, XLogP of 4.79, 10 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-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 147928740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).