(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid

C27H28FN3O5S — CID 59910507

IUPAC(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5S/c28-21-7-9-22(10-8-21)29-26(32)16-15-25(27(33)34)30-37(35,36)24-13-5-20(6-14-24)19-3-11-23(12-4-19)31-17-1-2-18-31/h3-14,25,30H,1-2,15-18H2,(H,29,32)(H,33,34)/t25-/m0/s1
InChIKeyVXBMDDRLGQYNIM-VWLOTQADSA-N
MW525.60 g/mol
LogP4.24
Rot. Bonds10

About (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid

(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid (PubChem CID 59910507) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
PubChem CID59910507
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC Name(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)C(=O)O)Nc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5S/c28-21-7-9-22(10-8-21)29-26(32)16-15-25(27(33)34)30-37(35,36)24-13-5-20(6-14-24)19-3-11-23(12-4-19)31-17-1-2-18-31/h3-14,25,30H,1-2,15-18H2,(H,29,32)(H,33,34)/t25-/m0/s1
InChIKeyVXBMDDRLGQYNIM-VWLOTQADSA-N
XLogP4.24
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid (CID 59910507) is (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)C(=O)O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
The InChIKey is VXBMDDRLGQYNIM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c28-21-7-9-22(10-8-21)29-26(32)16-15-25(27(33)34)30-37(35,36)24-13-5-20(6-14-24)19-3-11-23(12-4-19)31-17-1-2-18-31/h3-14,25,30H,1-2,15-18H2,(H,29,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid?
(2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid has a molecular weight of 525.60 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-fluoroanilino)-5-oxo-2-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 59910507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).