(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

C18H28N4O7S — CID 171586379

IUPAC(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(C34CC(NS(C)(=O)=O)(C3)C4)C[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C18H28N4O7S/c1-16(2,3)29-15(26)21-6-5-20-11(12(21)13(23)24)7-22(14(20)25)18-8-17(9-18,10-18)19-30(4,27)28/h11-12,19H,5-10H2,1-4H3,(H,23,24)/t11-,12+,17?,18?/m1/s1
InChIKeyNVIHSHPUZAMNTQ-VMGBMTISSA-N
MW444.51 g/mol
LogP0.02
Rot. Bonds4

About (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 171586379) has the molecular formula C18H28N4O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
PubChem CID171586379
Molecular FormulaC18H28N4O7S
Molecular Weight444.51 g/mol
Exact Mass444.17
IUPAC Name(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(C34CC(NS(C)(=O)=O)(C3)C4)C[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C18H28N4O7S/c1-16(2,3)29-15(26)21-6-5-20-11(12(21)13(23)24)7-22(14(20)25)18-8-17(9-18,10-18)19-30(4,27)28/h11-12,19H,5-10H2,1-4H3,(H,23,24)/t11-,12+,17?,18?/m1/s1
InChIKeyNVIHSHPUZAMNTQ-VMGBMTISSA-N
XLogP0.02
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate
CID 171586396
(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118358828
tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 171586392
tert-butyl (8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 164873263
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 118088657
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
CID 68510685

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The IUPAC name of (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (CID 171586379) is (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(C34CC(NS(C)(=O)=O)(C3)C4)C[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The InChIKey is NVIHSHPUZAMNTQ-VMGBMTISSA-N. The full InChI is InChI=1S/C18H28N4O7S/c1-16(2,3)29-15(26)21-6-5-20-11(12(21)13(23)24)7-22(14(20)25)18-8-17(9-18,10-18)19-30(4,27)28/h11-12,19H,5-10H2,1-4H3,(H,23,24)/t11-,12+,17?,18?/m1/s1.
What are the key properties of (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 171586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).