tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H34BrN3O5 — CID 167723407

IUPACtert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C23H34BrN3O5/c1-22(2,3)18(26-21(31)32-23(4,5)6)20(30)27-13-16(28)11-17(27)19(29)25-12-14-7-9-15(24)10-8-14/h7-10,16-18,28H,11-13H2,1-6H3,(H,25,29)(H,26,31)/t16-,17+,18+/m1/s1
InChIKeyFKLBCYXJZDLDLM-SQNIBIBYSA-N
MW512.45 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 167723407) has the molecular formula C23H34BrN3O5 and a molecular weight of 512.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID167723407
Molecular FormulaC23H34BrN3O5
Molecular Weight512.45 g/mol
Exact Mass511.17
IUPAC Nametert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C23H34BrN3O5/c1-22(2,3)18(26-21(31)32-23(4,5)6)20(30)27-13-16(28)11-17(27)19(29)25-12-14-7-9-15(24)10-8-14/h7-10,16-18,28H,11-13H2,1-6H3,(H,25,29)(H,26,31)/t16-,17+,18+/m1/s1
InChIKeyFKLBCYXJZDLDLM-SQNIBIBYSA-N
XLogP2.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(4-quinazolin-6-ylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134184086
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228
tert-butyl N-[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694692
tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 155890791
tert-butyl 2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 138727395
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
tert-butyl N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethoxy]ethyl]carbamate
CID 167395578
tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]acetate
CID 171566857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 167723407) is tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FKLBCYXJZDLDLM-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H34BrN3O5/c1-22(2,3)18(26-21(31)32-23(4,5)6)20(30)27-13-16(28)11-17(27)19(29)25-12-14-7-9-15(24)10-8-14/h7-10,16-18,28H,11-13H2,1-6H3,(H,25,29)(H,26,31)/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 512.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167723407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).