5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid

C28H29ClN2O7S — CID 18682835

IUPAC5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
SMILESO=C(CCC(C(=O)O)c1ccccc1)NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C28H29ClN2O7S/c29-22-12-8-19(9-13-22)20-10-14-23(15-11-20)39(37,38)31-25(28(35)36)7-4-18-30-26(32)17-16-24(27(33)34)21-5-2-1-3-6-21/h1-3,5-6,8-15,24-25,31H,4,7,16-18H2,(H,30,32)(H,33,34)(H,35,36)
InChIKeySFQDKZPALHZEET-UHFFFAOYSA-N
MW573.07 g/mol
LogP4.28
Rot. Bonds14

About 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid

5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid (PubChem CID 18682835) has the molecular formula C28H29ClN2O7S and a molecular weight of 573.07 g/mol. Its IUPAC name is 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid.

Molecular Properties

Compound Name5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
PubChem CID18682835
Molecular FormulaC28H29ClN2O7S
Molecular Weight573.07 g/mol
Exact Mass572.14
IUPAC Name5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
SMILESO=C(CCC(C(=O)O)c1ccccc1)NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C28H29ClN2O7S/c29-22-12-8-19(9-13-22)20-10-14-23(15-11-20)39(37,38)31-25(28(35)36)7-4-18-30-26(32)17-16-24(27(33)34)21-5-2-1-3-6-21/h1-3,5-6,8-15,24-25,31H,4,7,16-18H2,(H,30,32)(H,33,34)(H,35,36)
InChIKeySFQDKZPALHZEET-UHFFFAOYSA-N
XLogP4.28
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.07
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
CID 18682745
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
CID 18682756
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 18682766
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 54293775
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 18682739
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
CID 54390912
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[4-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 18682796
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 10816934
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 54443289
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 54264937
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902

Frequently Asked Questions

What is the IUPAC name of 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid?
The IUPAC name of 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid (CID 18682835) is 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid.
What is the SMILES notation for 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid?
The canonical SMILES for 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid is O=C(CCC(C(=O)O)c1ccccc1)NCCCC(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid?
The InChIKey is SFQDKZPALHZEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O7S/c29-22-12-8-19(9-13-22)20-10-14-23(15-11-20)39(37,38)31-25(28(35)36)7-4-18-30-26(32)17-16-24(27(33)34)21-5-2-1-3-6-21/h1-3,5-6,8-15,24-25,31H,4,7,16-18H2,(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid?
5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid has a molecular weight of 573.07 g/mol, XLogP of 4.28, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid is sourced from PubChem (CID 18682835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).