5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane

C51H96N10 — CID 146201388

IUPAC5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane
SMILESCCN1CC2CN(C(C)(C)C(C)(C)N3C[C@@H]4C[C@H]3CN4C)CC2C1C[C@H]1CN(C(C)(C)C)C[C@@H](CC2CN(C)CCC23CN(C(C)(C)C(C)(C)N2CC4(CCNCC4)C2)C3)N1
InChIInChI=1S/C51H96N10/c1-15-56-25-37-26-58(48(9,10)49(11,12)61-31-41-24-42(61)30-55(41)14)32-43(37)44(56)23-40-29-57(45(2,3)4)28-39(53-40)22-38-27-54(13)21-18-51(38)35-60(36-51)47(7,8)46(5,6)59-33-50(34-59)16-19-52-20-17-50/h37-44,52-53H,15-36H2,1-14H3/t37?,38?,39-,40+,41+,42+,43?,44?/m1/s1
InChIKeyJXQMDONQXWLKLQ-TURZJTFOSA-N
MW849.40 g/mol
LogP4.90
Rot. Bonds11

About 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane

5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane (PubChem CID 146201388) has the molecular formula C51H96N10 and a molecular weight of 849.40 g/mol. Its IUPAC name is 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane
PubChem CID146201388
Molecular FormulaC51H96N10
Molecular Weight849.40 g/mol
Exact Mass848.78
IUPAC Name5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane
SMILESCCN1CC2CN(C(C)(C)C(C)(C)N3C[C@@H]4C[C@H]3CN4C)CC2C1C[C@H]1CN(C(C)(C)C)C[C@@H](CC2CN(C)CCC23CN(C(C)(C)C(C)(C)N2CC4(CCNCC4)C2)C3)N1
InChIInChI=1S/C51H96N10/c1-15-56-25-37-26-58(48(9,10)49(11,12)61-31-41-24-42(61)30-55(41)14)32-43(37)44(56)23-40-29-57(45(2,3)4)28-39(53-40)22-38-27-54(13)21-18-51(38)35-60(36-51)47(7,8)46(5,6)59-33-50(34-59)16-19-52-20-17-50/h37-44,52-53H,15-36H2,1-14H3/t37?,38?,39-,40+,41+,42+,43?,44?/m1/s1
InChIKeyJXQMDONQXWLKLQ-TURZJTFOSA-N
XLogP4.90
TPSA49.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane (CID 146201388) is 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane is CCN1CC2CN(C(C)(C)C(C)(C)N3C[C@@H]4C[C@H]3CN4C)CC2C1C[C@H]1CN(C(C)(C)C)C[C@@H](CC2CN(C)CCC23CN(C(C)(C)C(C)(C)N2CC4(CCNCC4)C2)C3)N1.
What is the InChIKey of 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
The InChIKey is JXQMDONQXWLKLQ-TURZJTFOSA-N. The full InChI is InChI=1S/C51H96N10/c1-15-56-25-37-26-58(48(9,10)49(11,12)61-31-41-24-42(61)30-55(41)14)32-43(37)44(56)23-40-29-57(45(2,3)4)28-39(53-40)22-38-27-54(13)21-18-51(38)35-60(36-51)47(7,8)46(5,6)59-33-50(34-59)16-19-52-20-17-50/h37-44,52-53H,15-36H2,1-14H3/t37?,38?,39-,40+,41+,42+,43?,44?/m1/s1.
What are the key properties of 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane?
5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane has a molecular weight of 849.40 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,6S)-4-tert-butyl-6-[[2-[2,3-dimethyl-3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-5-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]piperazin-2-yl]methyl]-2-[3-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-2-yl]-7-methyl-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 146201388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).