tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C28H29BrF2N4O5 — CID 86722063

IUPACtert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C28H29BrF2N4O5/c1-28(2,3)40-27(38)34-15-21(39-16-17-7-5-4-6-8-17)14-23(34)25(36)33-35-10-9-22(29)24(35)26(37)32-20-12-18(30)11-19(31)13-20/h4-13,21,23H,14-16H2,1-3H3,(H,32,37)(H,33,36)/t21-,23+/m1/s1
InChIKeyYWEOPHLSLDELPB-GGAORHGYSA-N
MW619.46 g/mol
LogP5.45
Rot. Bonds7

About tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 86722063) has the molecular formula C28H29BrF2N4O5 and a molecular weight of 619.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID86722063
Molecular FormulaC28H29BrF2N4O5
Molecular Weight619.46 g/mol
Exact Mass618.13
IUPAC Nametert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C28H29BrF2N4O5/c1-28(2,3)40-27(38)34-15-21(39-16-17-7-5-4-6-8-17)14-23(34)25(36)33-35-10-9-22(29)24(35)26(37)32-20-12-18(30)11-19(31)13-20/h4-13,21,23H,14-16H2,1-3H3,(H,32,37)(H,33,36)/t21-,23+/m1/s1
InChIKeyYWEOPHLSLDELPB-GGAORHGYSA-N
XLogP5.45
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 86722063) is tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)Nn1ccc(Br)c1C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is YWEOPHLSLDELPB-GGAORHGYSA-N. The full InChI is InChI=1S/C28H29BrF2N4O5/c1-28(2,3)40-27(38)34-15-21(39-16-17-7-5-4-6-8-17)14-23(34)25(36)33-35-10-9-22(29)24(35)26(37)32-20-12-18(30)11-19(31)13-20/h4-13,21,23H,14-16H2,1-3H3,(H,32,37)(H,33,36)/t21-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 619.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86722063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).