(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid

C23H26Cl2N2O4S — CID 15670474

IUPAC(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1ccccc1Cl
InChIInChI=1S/C23H26Cl2N2O4S/c24-18-10-12-21(13-11-18)32(30,31)26-19-14-20(7-2-1-3-9-23(28)29)27(16-19)15-17-6-4-5-8-22(17)25/h2,4-8,10-13,19-20,26H,1,3,9,14-16H2,(H,28,29)/b7-2-/t19-,20-/m1/s1
InChIKeyMGEIPJRQYIYOSP-UTYRDINASA-N
MW497.44 g/mol
LogP4.73
Rot. Bonds10

About (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid

(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid (PubChem CID 15670474) has the molecular formula C23H26Cl2N2O4S and a molecular weight of 497.44 g/mol. Its IUPAC name is (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
PubChem CID15670474
Molecular FormulaC23H26Cl2N2O4S
Molecular Weight497.44 g/mol
Exact Mass496.10
IUPAC Name(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1ccccc1Cl
InChIInChI=1S/C23H26Cl2N2O4S/c24-18-10-12-21(13-11-18)32(30,31)26-19-14-20(7-2-1-3-9-23(28)29)27(16-19)15-17-6-4-5-8-22(17)25/h2,4-8,10-13,19-20,26H,1,3,9,14-16H2,(H,28,29)/b7-2-/t19-,20-/m1/s1
InChIKeyMGEIPJRQYIYOSP-UTYRDINASA-N
XLogP4.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-[(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670420
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(furan-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57011373
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 15670432
(Z)-6-[(2R,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 90815210
(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
CID 86751375
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57205892
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57184992
5-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pent-4-enoic acid
CID 57135082
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57214613
(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 67864093
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670384
methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
CID 15670456

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid (CID 15670474) is (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1ccccc1Cl.
What is the InChIKey of (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
The InChIKey is MGEIPJRQYIYOSP-UTYRDINASA-N. The full InChI is InChI=1S/C23H26Cl2N2O4S/c24-18-10-12-21(13-11-18)32(30,31)26-19-14-20(7-2-1-3-9-23(28)29)27(16-19)15-17-6-4-5-8-22(17)25/h2,4-8,10-13,19-20,26H,1,3,9,14-16H2,(H,28,29)/b7-2-/t19-,20-/m1/s1.
What are the key properties of (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid?
(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid has a molecular weight of 497.44 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid is sourced from PubChem (CID 15670474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).