(2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid

C28H26N2O5S — CID 155768006

IUPAC(2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Cc2cnc(N3C[C@H](c4ccccc4)C[C@H]3C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C28H26N2O5S/c1-35-22-11-13-23(14-12-22)36(33,34)18-21-16-29-27(25-10-6-5-9-24(21)25)30-17-20(15-26(30)28(31)32)19-7-3-2-4-8-19/h2-14,16,20,26H,15,17-18H2,1H3,(H,31,32)/t20-,26+/m1/s1
InChIKeyNDJMPHWUUXEEMK-IBVKSMDESA-N
MW502.59 g/mol
LogP4.66
Rot. Bonds7

About (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 155768006) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID155768006
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name(2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Cc2cnc(N3C[C@H](c4ccccc4)C[C@H]3C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C28H26N2O5S/c1-35-22-11-13-23(14-12-22)36(33,34)18-21-16-29-27(25-10-6-5-9-24(21)25)30-17-20(15-26(30)28(31)32)19-7-3-2-4-8-19/h2-14,16,20,26H,15,17-18H2,1H3,(H,31,32)/t20-,26+/m1/s1
InChIKeyNDJMPHWUUXEEMK-IBVKSMDESA-N
XLogP4.66
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
CID 67570196
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CID 139559717
(2S,4R)-1-[3-[(4-methoxyphenyl)methylsulfanyl]-2-methylsulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 22819295
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
acridin-9-yl-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593374
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
(4R)-1-(3,5-dichlorophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylic acid
CID 20828609
2-[1-[(3R,5S)-1-(4-methoxyphenyl)sulfonyl-5-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90274093
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-(2-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 70921389

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid (CID 155768006) is (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid is COc1ccc(S(=O)(=O)Cc2cnc(N3C[C@H](c4ccccc4)C[C@H]3C(=O)O)c3ccccc23)cc1.
What is the InChIKey of (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is NDJMPHWUUXEEMK-IBVKSMDESA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-35-22-11-13-23(14-12-22)36(33,34)18-21-16-29-27(25-10-6-5-9-24(21)25)30-17-20(15-26(30)28(31)32)19-7-3-2-4-8-19/h2-14,16,20,26H,15,17-18H2,1H3,(H,31,32)/t20-,26+/m1/s1.
What are the key properties of (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 502.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]isoquinolin-1-yl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155768006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).