tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate

C24H34FN3O3S — CID 91366659

IUPACtert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)SCCCc1ccccc1
InChIInChI=1S/C24H34FN3O3S/c1-23(2,3)31-22(30)27-20(21(29)28-16-18(25)14-19(28)15-26)24(4,5)32-13-9-12-17-10-7-6-8-11-17/h6-8,10-11,18-20H,9,12-14,16H2,1-5H3,(H,27,30)/t18-,19-,20+/m0/s1
InChIKeyLQZXKZBVEXXRLH-SLFFLAALSA-N
MW463.62 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate (PubChem CID 91366659) has the molecular formula C24H34FN3O3S and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate
PubChem CID91366659
Molecular FormulaC24H34FN3O3S
Molecular Weight463.62 g/mol
Exact Mass463.23
IUPAC Nametert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)SCCCc1ccccc1
InChIInChI=1S/C24H34FN3O3S/c1-23(2,3)31-22(30)27-20(21(29)28-16-18(25)14-19(28)15-26)24(4,5)32-13-9-12-17-10-7-6-8-11-17/h6-8,10-11,18-20H,9,12-14,16H2,1-5H3,(H,27,30)/t18-,19-,20+/m0/s1
InChIKeyLQZXKZBVEXXRLH-SLFFLAALSA-N
XLogP4.49
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]butan-2-yl]carbamate
CID 91550745
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68535357
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91551046
[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68534133
tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
CID 91330375
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
(2S,4S)-1-[(2R)-2-amino-3-methyl-3-(pyridin-4-ylmethylsulfanyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10270647
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate (CID 91366659) is tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)SCCCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate?
The InChIKey is LQZXKZBVEXXRLH-SLFFLAALSA-N. The full InChI is InChI=1S/C24H34FN3O3S/c1-23(2,3)31-22(30)27-20(21(29)28-16-18(25)14-19(28)15-26)24(4,5)32-13-9-12-17-10-7-6-8-11-17/h6-8,10-11,18-20H,9,12-14,16H2,1-5H3,(H,27,30)/t18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxo-3-(3-phenylpropylsulfanyl)butan-2-yl]carbamate is sourced from PubChem (CID 91366659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).