(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid

C25H31ClN2O4S — CID 15670432

IUPAC(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1CCCc1ccccc1
InChIInChI=1S/C25H31ClN2O4S/c26-21-13-15-24(16-14-21)33(31,32)27-22-18-23(11-5-2-6-12-25(29)30)28(19-22)17-7-10-20-8-3-1-4-9-20/h1,3-5,8-9,11,13-16,22-23,27H,2,6-7,10,12,17-19H2,(H,29,30)/b11-5-/t22-,23-/m1/s1
InChIKeyHQBCKQQUZUCDSZ-GFYYSSBESA-N
MW491.05 g/mol
LogP4.51
Rot. Bonds12

About (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid

(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid (PubChem CID 15670432) has the molecular formula C25H31ClN2O4S and a molecular weight of 491.05 g/mol. Its IUPAC name is (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
PubChem CID15670432
Molecular FormulaC25H31ClN2O4S
Molecular Weight491.05 g/mol
Exact Mass490.17
IUPAC Name(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1CCCc1ccccc1
InChIInChI=1S/C25H31ClN2O4S/c26-21-13-15-24(16-14-21)33(31,32)27-22-18-23(11-5-2-6-12-25(29)30)28(19-22)17-7-10-20-8-3-1-4-9-20/h1,3-5,8-9,11,13-16,22-23,27H,2,6-7,10,12,17-19H2,(H,29,30)/b11-5-/t22-,23-/m1/s1
InChIKeyHQBCKQQUZUCDSZ-GFYYSSBESA-N
XLogP4.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.05
LogP ≤ 54.51
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
(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670474
(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
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(furan-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57011373
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
(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 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57214613
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57205892
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)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid (CID 15670432) is (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)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)CN1CCCc1ccccc1.
What is the InChIKey of (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid?
The InChIKey is HQBCKQQUZUCDSZ-GFYYSSBESA-N. The full InChI is InChI=1S/C25H31ClN2O4S/c26-21-13-15-24(16-14-21)33(31,32)27-22-18-23(11-5-2-6-12-25(29)30)28(19-22)17-7-10-20-8-3-1-4-9-20/h1,3-5,8-9,11,13-16,22-23,27H,2,6-7,10,12,17-19H2,(H,29,30)/b11-5-/t22-,23-/m1/s1.
What are the key properties of (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid?
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid has a molecular weight of 491.05 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid is sourced from PubChem (CID 15670432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).