tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C25H43N3O7S — CID 11800338

IUPACtert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O7S/c1-15(2)18(27(21(31)35-23(6,7)8)26-20(30)34-22(3,4)5)19(29)28-17-13-16-11-12-25(17,24(16,9)10)14-36(28,32)33/h15-18H,11-14H2,1-10H3,(H,26,30)/t16-,17-,18-,25-/m1/s1
InChIKeyUDVKMOGQRYNAEX-HJACJPOJSA-N
MW529.70 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11800338) has the molecular formula C25H43N3O7S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11800338
Molecular FormulaC25H43N3O7S
Molecular Weight529.70 g/mol
Exact Mass529.28
IUPAC Nametert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O7S/c1-15(2)18(27(21(31)35-23(6,7)8)26-20(30)34-22(3,4)5)19(29)28-17-13-16-11-12-25(17,24(16,9)10)14-36(28,32)33/h15-18H,11-14H2,1-10H3,(H,26,30)/t16-,17-,18-,25-/m1/s1
InChIKeyUDVKMOGQRYNAEX-HJACJPOJSA-N
XLogP4.05
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10816008
tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate
CID 11215940
tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
CID 101468319
tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate
CID 24879870
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate
CID 14430229
(3S)-4,4,4-trichloro-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 11047713
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-ethenyl-4-methylpent-3-en-1-one
CID 139263536
methyl (E)-4-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-oxobut-2-enoate
CID 11141999
(3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]heptane-2,6-dione
CID 11199506
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbut-2-en-1-one
CID 162473195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11800338) is tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is UDVKMOGQRYNAEX-HJACJPOJSA-N. The full InChI is InChI=1S/C25H43N3O7S/c1-15(2)18(27(21(31)35-23(6,7)8)26-20(30)34-22(3,4)5)19(29)28-17-13-16-11-12-25(17,24(16,9)10)14-36(28,32)33/h15-18H,11-14H2,1-10H3,(H,26,30)/t16-,17-,18-,25-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 529.70 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11800338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).