(5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C27H41F2N5O5 — CID 59551268

IUPAC(5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1(N)CC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC(F)F)C(=O)C(N)=O)C(C)(C)C21CCC1
InChIInChI=1S/C27H41F2N5O5/c1-23(2,3)18(33-22(39)25(31)9-10-25)21(38)34-13-27(24(4,5)26(27)7-6-8-26)12-15(34)20(37)32-14(11-16(28)29)17(35)19(30)36/h14-16,18H,6-13,31H2,1-5H3,(H2,30,36)(H,32,37)(H,33,39)/t14?,15-,18+,27+/m0/s1
InChIKeyAZUJAXGDGUHPMN-GJUCAQKUSA-N
MW553.65 g/mol
LogP1.00
Rot. Bonds9

About (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551268) has the molecular formula C27H41F2N5O5 and a molecular weight of 553.65 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID59551268
Molecular FormulaC27H41F2N5O5
Molecular Weight553.65 g/mol
Exact Mass553.31
IUPAC Name(5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1(N)CC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC(F)F)C(=O)C(N)=O)C(C)(C)C21CCC1
InChIInChI=1S/C27H41F2N5O5/c1-23(2,3)18(33-22(39)25(31)9-10-25)21(38)34-13-27(24(4,5)26(27)7-6-8-26)12-15(34)20(37)32-14(11-16(28)29)17(35)19(30)36/h14-16,18H,6-13,31H2,1-5H3,(H2,30,36)(H,32,37)(H,33,39)/t14?,15-,18+,27+/m0/s1
InChIKeyAZUJAXGDGUHPMN-GJUCAQKUSA-N
XLogP1.00
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Related Compounds

(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
(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
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 143581160
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551323
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551103
(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-[[(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
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551520
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551193
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-4-yl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551281
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-amino-3,4-dimethylpentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 163794312
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551240

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551268) is (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)[C@H](NC(=O)C1(N)CC1)C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC(F)F)C(=O)C(N)=O)C(C)(C)C21CCC1.
What is the InChIKey of (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is AZUJAXGDGUHPMN-GJUCAQKUSA-N. The full InChI is InChI=1S/C27H41F2N5O5/c1-23(2,3)18(33-22(39)25(31)9-10-25)21(38)34-13-27(24(4,5)26(27)7-6-8-26)12-15(34)20(37)32-14(11-16(28)29)17(35)19(30)36/h14-16,18H,6-13,31H2,1-5H3,(H2,30,36)(H,32,37)(H,33,39)/t14?,15-,18+,27+/m0/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-7-[(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-(1-amino-5,5-difluoro-1,2-dioxopentan-3-yl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).