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

C40H64N4O6 — CID 161396350

IUPAC5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
SMILESCC(C)(C)[C@H](CC(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCNCC1
InChIInChI=1S/C40H64N4O6/c1-36(2,3)28(34(49)43-17-15-42-16-18-43)21-27(45)22-29(37(4,5)6)35(50)44-24-40(38(7,8)39(40)13-10-14-39)23-30(44)31(46)20-26(32(47)33(41)48)19-25-11-9-12-25/h25-26,28-30,42H,9-24H2,1-8H3,(H2,41,48)/t26?,28-,29-,30+,40-/m1/s1
InChIKeyVTQNWLLQGJNALY-KISQOMDFSA-N
MW696.97 g/mol
LogP4.71
Rot. Bonds13

About 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-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-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (PubChem CID 161396350) has the molecular formula C40H64N4O6 and a molecular weight of 696.97 g/mol. Its IUPAC name is 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

Molecular Properties

Compound Name5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
PubChem CID161396350
Molecular FormulaC40H64N4O6
Molecular Weight696.97 g/mol
Exact Mass696.48
IUPAC Name5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
SMILESCC(C)(C)[C@H](CC(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCNCC1
InChIInChI=1S/C40H64N4O6/c1-36(2,3)28(34(49)43-17-15-42-16-18-43)21-27(45)22-29(37(4,5)6)35(50)44-24-40(38(7,8)39(40)13-10-14-39)23-30(44)31(46)20-26(32(47)33(41)48)19-25-11-9-12-25/h25-26,28-30,42H,9-24H2,1-8H3,(H2,41,48)/t26?,28-,29-,30+,40-/m1/s1
InChIKeyVTQNWLLQGJNALY-KISQOMDFSA-N
XLogP4.71
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.97
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide with MolForge

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Related Compounds

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
tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate
CID 59630723
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551395
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 58262974
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 158756365
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158756364
tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate
CID 59630749
(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide
CID 58509908
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-(2-amino-3,3-dimethylbutanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 70307585
(3R)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-3-carboxamide
CID 58509971
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-(3,3-dimethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551376
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(hydroxyamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 118074845

Frequently Asked Questions

What is the IUPAC name of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-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-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (CID 161396350) is 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-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-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-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-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is CC(C)(C)[C@H](CC(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C)C(=O)N1CCNCC1.
What is the InChIKey of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?
The InChIKey is VTQNWLLQGJNALY-KISQOMDFSA-N. The full InChI is InChI=1S/C40H64N4O6/c1-36(2,3)28(34(49)43-17-15-42-16-18-43)21-27(45)22-29(37(4,5)6)35(50)44-24-40(38(7,8)39(40)13-10-14-39)23-30(44)31(46)20-26(32(47)33(41)48)19-25-11-9-12-25/h25-26,28-30,42H,9-24H2,1-8H3,(H2,41,48)/t26?,28-,29-,30+,40-/m1/s1.
What are the key properties of 5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-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-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide has a molecular weight of 696.97 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 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-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 161396350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).