tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H38FN5O4 — CID 90430117

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(N2CC3CCNC3C2)cc1F)C(N)=O
InChIInChI=1S/C27H38FN5O4/c1-27(2,3)37-26(36)33-19-7-5-16(10-19)23(33)25(35)31-21(24(29)34)11-15-4-6-18(12-20(15)28)32-13-17-8-9-30-22(17)14-32/h4,6,12,16-17,19,21-23,30H,5,7-11,13-14H2,1-3H3,(H2,29,34)(H,31,35)/t16-,17?,19+,21-,22?,23-/m0/s1
InChIKeyLJYPAXYMJTZRIK-XYCZURNVSA-N
MW515.63 g/mol
LogP1.92
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430117) has the molecular formula C27H38FN5O4 and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430117
Molecular FormulaC27H38FN5O4
Molecular Weight515.63 g/mol
Exact Mass515.29
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(N2CC3CCNC3C2)cc1F)C(N)=O
InChIInChI=1S/C27H38FN5O4/c1-27(2,3)37-26(36)33-19-7-5-16(10-19)23(33)25(35)31-21(24(29)34)11-15-4-6-18(12-20(15)28)32-13-17-8-9-30-22(17)14-32/h4,6,12,16-17,19,21-23,30H,5,7-11,13-14H2,1-3H3,(H2,29,34)(H,31,35)/t16-,17?,19+,21-,22?,23-/m0/s1
InChIKeyLJYPAXYMJTZRIK-XYCZURNVSA-N
XLogP1.92
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[1-amino-3-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123718599
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-(5-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443208
tert-butyl (3S)-3-[[(2S)-1-amino-3-[2-fluoro-4-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 135226731
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443232
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430508
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430826
tert-butyl 3-[[1-amino-3-[4-(4-amino-3-methylsulfonylphenyl)-2,3-difluorophenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123494057
tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 135226732
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 89471952
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl (1R,4S)-3-[[(2S)-1-amino-3-[2,3-difluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 163676930
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430117) is tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc(N2CC3CCNC3C2)cc1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LJYPAXYMJTZRIK-XYCZURNVSA-N. The full InChI is InChI=1S/C27H38FN5O4/c1-27(2,3)37-26(36)33-19-7-5-16(10-19)23(33)25(35)31-21(24(29)34)11-15-4-6-18(12-20(15)28)32-13-17-8-9-30-22(17)14-32/h4,6,12,16-17,19,21-23,30H,5,7-11,13-14H2,1-3H3,(H2,29,34)(H,31,35)/t16-,17?,19+,21-,22?,23-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).