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

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

tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate (PubChem CID 158234132) has the molecular formula C43H56N2O8S and a molecular weight of 760.99 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Name	tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate
PubChem CID	158234132
Molecular Formula	C43H56N2O8S
Molecular Weight	760.99 g/mol
Exact Mass	760.38
IUPAC Name	tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate
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)C21CCC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChI	InChI=1S/C43H56N2O8S/c1-9-30-23-41(30,38(49)44-54(50,51)32-18-13-17-31(21-32)52-26-29-15-11-10-12-16-29)25-35(46)34-24-43(40(7,8)42(43)19-14-20-42)27-45(34)37(48)33(28(2)3)22-36(47)53-39(4,5)6/h9-13,15-18,21,28,30,33-34H,1,14,19-20,22-27H2,2-8H3,(H,44,49)/t30-,33+,34+,41-,43-/m1/s1
InChIKey	GETFGKFBLBHOEB-REZVZDNMSA-N
XLogP	7.02
TPSA	136.15 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate (CID 158234132) is tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate 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)C21CCC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.

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

The InChIKey is GETFGKFBLBHOEB-REZVZDNMSA-N. The full InChI is InChI=1S/C43H56N2O8S/c1-9-30-23-41(30,38(49)44-54(50,51)32-18-13-17-31(21-32)52-26-29-15-11-10-12-16-29)25-35(46)34-24-43(40(7,8)42(43)19-14-20-42)27-45(34)37(48)33(28(2)3)22-36(47)53-39(4,5)6/h9-13,15-18,21,28,30,33-34H,1,14,19-20,22-27H2,2-8H3,(H,44,49)/t30-,33+,34+,41-,43-/m1/s1.

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

tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate has a molecular weight of 760.99 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158234132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).