tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid

C25H30N2O5S — CID 57363327

IUPACtert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid
SMILESCOc1ccc(C[C@@H](C(=O)N2CCC(=O)[C@@H]2Sc2ccccc2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C25H30N2O5S/c1-25(2,3)27(24(30)31)20(16-17-10-12-18(32-4)13-11-17)22(29)26-15-14-21(28)23(26)33-19-8-6-5-7-9-19/h5-13,20,23H,14-16H2,1-4H3,(H,30,31)/t20-,23-/m0/s1
InChIKeyBDCDIDUZINYMLF-REWPJTCUSA-N
MW470.59 g/mol
LogP4.30
Rot. Bonds7

About tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid

tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid (PubChem CID 57363327) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid
PubChem CID57363327
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Nametert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid
SMILESCOc1ccc(C[C@@H](C(=O)N2CCC(=O)[C@@H]2Sc2ccccc2)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C25H30N2O5S/c1-25(2,3)27(24(30)31)20(16-17-10-12-18(32-4)13-11-17)22(29)26-15-14-21(28)23(26)33-19-8-6-5-7-9-19/h5-13,20,23H,14-16H2,1-4H3,(H,30,31)/t20-,23-/m0/s1
InChIKeyBDCDIDUZINYMLF-REWPJTCUSA-N
XLogP4.30
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-oxo-1-[(2R)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]-3-phenylpropan-2-yl]carbamate
CID 101067193
[(2S)-1-(N-benzyl-4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-tert-butylcarbamic acid
CID 118037797
tert-butyl-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67430309
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360565
tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid
CID 69077584
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl-[(1R)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamic acid
CID 121470979
tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate
CID 139624521

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid (CID 57363327) is tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid is COc1ccc(C[C@@H](C(=O)N2CCC(=O)[C@@H]2Sc2ccccc2)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid?
The InChIKey is BDCDIDUZINYMLF-REWPJTCUSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-25(2,3)27(24(30)31)20(16-17-10-12-18(32-4)13-11-17)22(29)26-15-14-21(28)23(26)33-19-8-6-5-7-9-19/h5-13,20,23H,14-16H2,1-4H3,(H,30,31)/t20-,23-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid?
tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid has a molecular weight of 470.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 57363327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).