tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H37FN4O5 — CID 170955918

IUPACtert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CO)c1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C28H37FN4O5/c1-17(2)24(32-27(37)38-28(3,4)5)26(36)33-14-6-7-23(33)25(35)31-22(16-34)19-10-8-18(9-11-19)20-12-13-30-15-21(20)29/h8-13,15,17,22-24,34H,6-7,14,16H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyYYJCCTLYBGGNND-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.58
Rot. Bonds8

About tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 170955918) has the molecular formula C28H37FN4O5 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID170955918
Molecular FormulaC28H37FN4O5
Molecular Weight528.63 g/mol
Exact Mass528.27
IUPAC Nametert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CO)c1ccc(-c2ccncc2F)cc1
InChIInChI=1S/C28H37FN4O5/c1-17(2)24(32-27(37)38-28(3,4)5)26(36)33-14-6-7-23(33)25(35)31-22(16-34)19-10-8-18(9-11-19)20-12-13-30-15-21(20)29/h8-13,15,17,22-24,34H,6-7,14,16H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyYYJCCTLYBGGNND-UHFFFAOYSA-N
XLogP3.58
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170954805
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955810
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
(2S)-N-[(1R)-1-[4-(5-chloropyridazin-4-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955516
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170955144
1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 155566656
tert-butyl N-[1-[2-[[1-bis(4-methoxyphenoxy)phosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678979
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 170955918) is tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CO)c1ccc(-c2ccncc2F)cc1.
What is the InChIKey of tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YYJCCTLYBGGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O5/c1-17(2)24(32-27(37)38-28(3,4)5)26(36)33-14-6-7-23(33)25(35)31-22(16-34)19-10-8-18(9-11-19)20-12-13-30-15-21(20)29/h8-13,15,17,22-24,34H,6-7,14,16H2,1-5H3,(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 528.63 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170955918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).