(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

C37H49N7O9 — CID 66745510

IUPAC(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
SMILESCC[C@@]12CN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)OC(C)(C)C)cc5)o4)n3)C[C@H]1C2C(=O)O
InChIInChI=1S/C37H49N7O9/c1-12-37-20-43(19-23(37)25(37)30(45)46)24-17-38-27(44(32(48)52-35(5,6)7)33(49)53-36(8,9)10)26(39-24)29-41-40-28(50-29)22-15-13-21(14-16-22)18-42(11)31(47)51-34(2,3)4/h13-17,23,25H,12,18-20H2,1-11H3,(H,45,46)/t23-,25?,37+/m0/s1
InChIKeyDOLILDBPJHNNOP-PXCKODKMSA-N
MW735.84 g/mol
LogP6.78
Rot. Bonds8

About (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

(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 (PubChem CID 66745510) has the molecular formula C37H49N7O9 and a molecular weight of 735.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66745510
Molecular FormulaC37H49N7O9
Molecular Weight735.84 g/mol
Exact Mass735.36
IUPAC Name(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
SMILESCC[C@@]12CN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)OC(C)(C)C)cc5)o4)n3)C[C@H]1C2C(=O)O
InChIInChI=1S/C37H49N7O9/c1-12-37-20-43(19-23(37)25(37)30(45)46)24-17-38-27(44(32(48)52-35(5,6)7)33(49)53-36(8,9)10)26(39-24)29-41-40-28(50-29)22-15-13-21(14-16-22)18-42(11)31(47)51-34(2,3)4/h13-17,23,25H,12,18-20H2,1-11H3,(H,45,46)/t23-,25?,37+/m0/s1
InChIKeyDOLILDBPJHNNOP-PXCKODKMSA-N
XLogP6.78
TPSA190.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.84
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CN(c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c4nnc(-c5ccc(CN(C)C(=O)OC(C)(C)C)cc5)o4)n3)C[C@H]1C2C(=O)O.
What is the InChIKey of (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?
The InChIKey is DOLILDBPJHNNOP-PXCKODKMSA-N. The full InChI is InChI=1S/C37H49N7O9/c1-12-37-20-43(19-23(37)25(37)30(45)46)24-17-38-27(44(32(48)52-35(5,6)7)33(49)53-36(8,9)10)26(39-24)29-41-40-28(50-29)22-15-13-21(14-16-22)18-42(11)31(47)51-34(2,3)4/h13-17,23,25H,12,18-20H2,1-11H3,(H,45,46)/t23-,25?,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 735.84 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66745510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).