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

C26H28ClN3O4S — CID 57184992

IUPAC6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
SMILESO=C(O)CCCC=C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cnc2ccccc2c1
InChIInChI=1S/C26H28ClN3O4S/c27-21-10-12-24(13-11-21)35(33,34)29-22-15-23(7-2-1-3-9-26(31)32)30(18-22)17-19-14-20-6-4-5-8-25(20)28-16-19/h2,4-8,10-14,16,22-23,29H,1,3,9,15,17-18H2,(H,31,32)/t22-,23-/m1/s1
InChIKeyUKRFSCBHSMWEJE-DHIUTWEWSA-N
MW514.05 g/mol
LogP4.62
Rot. Bonds10

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

6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid (PubChem CID 57184992) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
PubChem CID57184992
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
SMILESO=C(O)CCCC=C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cnc2ccccc2c1
InChIInChI=1S/C26H28ClN3O4S/c27-21-10-12-24(13-11-21)35(33,34)29-22-15-23(7-2-1-3-9-26(31)32)30(18-22)17-19-14-20-6-4-5-8-25(20)28-16-19/h2,4-8,10-14,16,22-23,29H,1,3,9,15,17-18H2,(H,31,32)/t22-,23-/m1/s1
InChIKeyUKRFSCBHSMWEJE-DHIUTWEWSA-N
XLogP4.62
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid?
The IUPAC name of 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid (CID 57184992) is 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid.
What is the SMILES notation for 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid?
The canonical SMILES for 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid is O=C(O)CCCC=C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1Cc1cnc2ccccc2c1.
What is the InChIKey of 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid?
The InChIKey is UKRFSCBHSMWEJE-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c27-21-10-12-24(13-11-21)35(33,34)29-22-15-23(7-2-1-3-9-26(31)32)30(18-22)17-19-14-20-6-4-5-8-25(20)28-16-19/h2,4-8,10-14,16,22-23,29H,1,3,9,15,17-18H2,(H,31,32)/t22-,23-/m1/s1.
What are the key properties of 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid?
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid has a molecular weight of 514.05 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid is sourced from PubChem (CID 57184992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).