tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H34N6O6 — CID 66744152

IUPACtert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2C[C@@H]3CCC(=O)[C@@H]3C2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C29H34N6O6/c1-28(2,3)40-26(37)35(27(38)41-29(4,5)6)23-22(25-33-32-24(39-25)17-10-8-7-9-11-17)31-21(14-30-23)34-15-18-12-13-20(36)19(18)16-34/h7-11,14,18-19H,12-13,15-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyTXRBPBPNYYWPLY-RBUKOAKNSA-N
MW562.63 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 66744152) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID66744152
Molecular FormulaC29H34N6O6
Molecular Weight562.63 g/mol
Exact Mass562.25
IUPAC Nametert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2C[C@@H]3CCC(=O)[C@@H]3C2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C29H34N6O6/c1-28(2,3)40-26(37)35(27(38)41-29(4,5)6)23-22(25-33-32-24(39-25)17-10-8-7-9-11-17)31-21(14-30-23)34-15-18-12-13-20(36)19(18)16-34/h7-11,14,18-19H,12-13,15-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyTXRBPBPNYYWPLY-RBUKOAKNSA-N
XLogP5.29
TPSA140.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

(1R,5S)-3-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[5-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-ethyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66745510
[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-propanoyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl-methylcarbamic acid
CID 66745458
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 91221372
cyclopentyl-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]methanone;molecular hydrogen
CID 159001872
N-[1-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]azetidin-3-yl]ethanesulfonamide;molecular hydrogen
CID 162003585
[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 161402480
tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate
CID 66745112
2-[6-(4-ethylsulfonylpiperazin-1-yl)-3-methylpyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen
CID 162010857
tert-butyl N-[3-[1-(4-aminophenyl)triazol-4-yl]-5-(4-ethylsulfonylpiperazin-1-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66745858
tert-butyl N-methyl-N-[[(3S)-1-quinoxalin-2-ylpiperidin-3-yl]methyl]carbamate
CID 51967498
tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 66744152) is tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2C[C@@H]3CCC(=O)[C@@H]3C2)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is TXRBPBPNYYWPLY-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-28(2,3)40-26(37)35(27(38)41-29(4,5)6)23-22(25-33-32-24(39-25)17-10-8-7-9-11-17)31-21(14-30-23)34-15-18-12-13-20(36)19(18)16-34/h7-11,14,18-19H,12-13,15-16H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 562.63 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3aS,6aR)-4-oxo-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 66744152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).