(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C23H23NO3S2 — CID 67003977

IUPAC(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@@H](Cc1cc2ccccc2s1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H23NO3S2/c1-15(11-18-12-16-7-5-6-10-21(16)29-18)22(25)24-14-19(13-20(24)23(26)27)28-17-8-3-2-4-9-17/h2-10,12,15,19-20H,11,13-14H2,1H3,(H,26,27)/t15-,19-,20-/m0/s1
InChIKeyRCNYVDVWIBHLSF-YSSFQJQWSA-N
MW425.58 g/mol
LogP4.93
Rot. Bonds6

About (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 67003977) has the molecular formula C23H23NO3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID67003977
Molecular FormulaC23H23NO3S2
Molecular Weight425.58 g/mol
Exact Mass425.11
IUPAC Name(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@@H](Cc1cc2ccccc2s1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H23NO3S2/c1-15(11-18-12-16-7-5-6-10-21(16)29-18)22(25)24-14-19(13-20(24)23(26)27)28-17-8-3-2-4-9-17/h2-10,12,15,19-20H,11,13-14H2,1H3,(H,26,27)/t15-,19-,20-/m0/s1
InChIKeyRCNYVDVWIBHLSF-YSSFQJQWSA-N
XLogP4.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 85047939
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 57323511
(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70550161
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405
1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 23560156
(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 58715055
calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 72727413
calcium bis((2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 14103059

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 67003977) is (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is C[C@@H](Cc1cc2ccccc2s1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is RCNYVDVWIBHLSF-YSSFQJQWSA-N. The full InChI is InChI=1S/C23H23NO3S2/c1-15(11-18-12-16-7-5-6-10-21(16)29-18)22(25)24-14-19(13-20(24)23(26)27)28-17-8-3-2-4-9-17/h2-10,12,15,19-20H,11,13-14H2,1H3,(H,26,27)/t15-,19-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 425.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67003977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).