tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

C30H29F3N4O5 — CID 90162684

IUPACtert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C30H29F3N4O5/c1-30(2,3)42-29(41)37-24(8-9-25(37)38)28(40)36-23(13-16-11-18(31)15-19(32)12-16)26-20(5-4-10-35-26)17-6-7-22(33)21(14-17)27(34)39/h4-7,10-12,14-15,23-24H,8-9,13H2,1-3H3,(H2,34,39)(H,36,40)/t23-,24+/m0/s1
InChIKeyFROKHNDPKWEYJI-BJKOFHAPSA-N
MW582.58 g/mol
LogP4.59
Rot. Bonds7

About tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 90162684) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID90162684
Molecular FormulaC30H29F3N4O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC Nametert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C30H29F3N4O5/c1-30(2,3)42-29(41)37-24(8-9-25(37)38)28(40)36-23(13-16-11-18(31)15-19(32)12-16)26-20(5-4-10-35-26)17-6-7-22(33)21(14-17)27(34)39/h4-7,10-12,14-15,23-24H,8-9,13H2,1-3H3,(H2,34,39)(H,36,40)/t23-,24+/m0/s1
InChIKeyFROKHNDPKWEYJI-BJKOFHAPSA-N
XLogP4.59
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate (CID 90162684) is tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is FROKHNDPKWEYJI-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H29F3N4O5/c1-30(2,3)42-29(41)37-24(8-9-25(37)38)28(40)36-23(13-16-11-18(31)15-19(32)12-16)26-20(5-4-10-35-26)17-6-7-22(33)21(14-17)27(34)39/h4-7,10-12,14-15,23-24H,8-9,13H2,1-3H3,(H2,34,39)(H,36,40)/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 582.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 90162684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).