(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid

C26H27BrN2O5S — CID 10554869

IUPAC(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid
SMILESO=C(CCc1ccccc1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27BrN2O5S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)35(33,34)29-24(26(31)32)7-4-18-28-25(30)17-8-19-5-2-1-3-6-19/h1-3,5-6,9-16,24,29H,4,7-8,17-18H2,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyGZQRNXJPJXICJZ-DEOSSOPVSA-N
MW559.48 g/mol
LogP4.38
Rot. Bonds12

About (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid (PubChem CID 10554869) has the molecular formula C26H27BrN2O5S and a molecular weight of 559.48 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid
PubChem CID10554869
Molecular FormulaC26H27BrN2O5S
Molecular Weight559.48 g/mol
Exact Mass558.08
IUPAC Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid
SMILESO=C(CCc1ccccc1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27BrN2O5S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)35(33,34)29-24(26(31)32)7-4-18-28-25(30)17-8-19-5-2-1-3-6-19/h1-3,5-6,9-16,24,29H,4,7-8,17-18H2,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyGZQRNXJPJXICJZ-DEOSSOPVSA-N
XLogP4.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid (CID 10554869) is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid is O=C(CCc1ccccc1)NCCC[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-(3-phenylpropanoylamino)pentanoic acid?
The InChIKey is GZQRNXJPJXICJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27BrN2O5S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)35(33,34)29-24(26(31)32)7-4-18-28-25(30)17-8-19-5-2-1-3-6-19/h1-3,5-6,9-16,24,29H,4,7-8,17-18H2,(H,28,30)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid?
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-(3-phenylpropanoylamino)pentanoic acid has a molecular weight of 559.48 g/mol, XLogP of 4.38, 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-(3-phenylpropanoylamino)pentanoic acid is sourced from PubChem (CID 10554869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).