5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

About 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (PubChem CID 147113066) has the molecular formula C45H74N4O5 and a molecular weight of 751.11 g/mol. Its IUPAC name is 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

Molecular Properties

Compound Name	5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
PubChem CID	147113066
Molecular Formula	C45H74N4O5
Molecular Weight	751.11 g/mol
Exact Mass	750.57
IUPAC Name	5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
SMILES	CN1CCN(C[C@@H](CC(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)CC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)C2CCCCC2)C(C)(C)C1
InChI	InChI=1S/C45H74N4O5/c1-41(2,3)35(25-34(50)23-33(31-16-10-9-11-17-31)27-48-21-20-47(8)28-42(48,4)5)40(54)49-29-45(43(6,7)44(45)18-13-19-44)26-36(49)37(51)24-32(38(52)39(46)53)22-30-14-12-15-30/h30-33,35-36H,9-29H2,1-8H3,(H2,46,53)/t32?,33-,35-,36+,45-/m1/s1
InChIKey	BMWJDGWIWQJEDA-RADDEHCISA-N
XLogP	6.84
TPSA	121.09 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.11
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The IUPAC name of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (CID 147113066) is 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

What is the SMILES notation for 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The canonical SMILES for 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is CN1CCN(C[C@@H](CC(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)CC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)C2CCCCC2)C(C)(C)C1.

What is the InChIKey of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The InChIKey is BMWJDGWIWQJEDA-RADDEHCISA-N. The full InChI is InChI=1S/C45H74N4O5/c1-41(2,3)35(25-34(50)23-33(31-16-10-9-11-17-31)27-48-21-20-47(8)28-42(48,4)5)40(54)49-29-45(43(6,7)44(45)18-13-19-44)26-36(49)37(51)24-32(38(52)39(46)53)22-30-14-12-15-30/h30-33,35-36H,9-29H2,1-8H3,(H2,46,53)/t32?,33-,35-,36+,45-/m1/s1.

What are the key properties of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide has a molecular weight of 751.11 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 147113066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).