(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid

C22H27BrN2O5S — CID 127044037

IUPAC(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid
SMILESCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C22H27BrN2O5S/c1-2-3-4-15-24-21(26)14-13-20(22(27)28)25-31(29,30)19-11-7-17(8-12-19)16-5-9-18(23)10-6-16/h5-12,20,25H,2-4,13-15H2,1H3,(H,24,26)(H,27,28)/t20-/m0/s1
InChIKeyNGAIIAIQFJWZDJ-FQEVSTJZSA-N
MW511.44 g/mol
LogP3.93
Rot. Bonds12

About (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid (PubChem CID 127044037) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid
PubChem CID127044037
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid
SMILESCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C22H27BrN2O5S/c1-2-3-4-15-24-21(26)14-13-20(22(27)28)25-31(29,30)19-11-7-17(8-12-19)16-5-9-18(23)10-6-16/h5-12,20,25H,2-4,13-15H2,1H3,(H,24,26)(H,27,28)/t20-/m0/s1
InChIKeyNGAIIAIQFJWZDJ-FQEVSTJZSA-N
XLogP3.93
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
5-(Ethylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168294234
2-(4''-Bromo-biphenyl-4-sulfonylamino)-4-methyl-pentanoic acid
CID 10717308
(2S)-5-amino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910497
2-(4''-Bromo-biphenyl-4-sulfonylamino)-5-(3-phenyl-propionylamino)-pentanoic acid
CID 10554869
2-(4''-Bromo-biphenyl-4-sulfonylamino)-6-(3-phenyl-propionylamino)-hexanoic acid
CID 10816934
5-Amino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 23381694
(2S)-5-oxo-5-(2-phenylethylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044036
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(cyclohexylamino)-5-oxopentanoic acid
CID 127044038
(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid
CID 127044039
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid (CID 127044037) is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid is CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid?
The InChIKey is NGAIIAIQFJWZDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-2-3-4-15-24-21(26)14-13-20(22(27)28)25-31(29,30)19-11-7-17(8-12-19)16-5-9-18(23)10-6-16/h5-12,20,25H,2-4,13-15H2,1H3,(H,24,26)(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid?
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid has a molecular weight of 511.44 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxo-5-(pentylamino)pentanoic acid is sourced from PubChem (CID 127044037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).