(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C40H46ClFN6O11S — CID 71496499

IUPAC(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C40H46ClFN6O11S/c41-24-18-22(11-12-25(24)42)20-43-21-23-32(19-31(49)34(50)33(23)39(43)55)60(58,59)48-17-5-9-29(48)38(54)46-15-3-7-27(46)36(52)44-13-1-6-26(44)35(51)45-14-2-8-28(45)37(53)47-16-4-10-30(47)40(56)57/h11-12,18-19,26-30,49-50H,1-10,13-17,20-21H2,(H,56,57)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyDRGCXXBPKLKNCZ-IIZANFQQSA-N
MW873.36 g/mol
LogP2.25
Rot. Bonds9

About (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71496499) has the molecular formula C40H46ClFN6O11S and a molecular weight of 873.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71496499
Molecular FormulaC40H46ClFN6O11S
Molecular Weight873.36 g/mol
Exact Mass872.26
IUPAC Name(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C40H46ClFN6O11S/c41-24-18-22(11-12-25(24)42)20-43-21-23-32(19-31(49)34(50)33(23)39(43)55)60(58,59)48-17-5-9-29(48)38(54)46-15-3-7-27(46)36(52)44-13-1-6-26(44)35(51)45-14-2-8-28(45)37(53)47-16-4-10-30(47)40(56)57/h11-12,18-19,26-30,49-50H,1-10,13-17,20-21H2,(H,56,57)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyDRGCXXBPKLKNCZ-IIZANFQQSA-N
XLogP2.25
TPSA216.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500873.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71238977
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol
CID 144518865
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
CID 71455940
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide
CID 71495836
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
CID 71461385
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344759
2-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-3H-isoindol-4-yl]sulfonyl-methylamino]acetic acid
CID 71531203

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71496499) is (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DRGCXXBPKLKNCZ-IIZANFQQSA-N. The full InChI is InChI=1S/C40H46ClFN6O11S/c41-24-18-22(11-12-25(24)42)20-43-21-23-32(19-31(49)34(50)33(23)39(43)55)60(58,59)48-17-5-9-29(48)38(54)46-15-3-7-27(46)36(52)44-13-1-6-26(44)35(51)45-14-2-8-28(45)37(53)47-16-4-10-30(47)40(56)57/h11-12,18-19,26-30,49-50H,1-10,13-17,20-21H2,(H,56,57)/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 873.36 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71496499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).