(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid

C23H24ClN3O5S — CID 54293775

IUPAC(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
SMILESCn1cccc1C(=O)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24ClN3O5S/c1-27-15-3-5-21(27)22(28)25-14-2-4-20(23(29)30)26-33(31,32)19-12-8-17(9-13-19)16-6-10-18(24)11-7-16/h3,5-13,15,20,26H,2,4,14H2,1H3,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyRZIUIWXDJBQOND-FQEVSTJZSA-N
MW489.98 g/mol
LogP3.29
Rot. Bonds10

About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid (PubChem CID 54293775) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
PubChem CID54293775
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
SMILESCn1cccc1C(=O)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C23H24ClN3O5S/c1-27-15-3-5-21(27)22(28)25-14-2-4-20(23(29)30)26-33(31,32)19-12-8-17(9-13-19)16-6-10-18(24)11-7-16/h3,5-13,15,20,26H,2,4,14H2,1H3,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyRZIUIWXDJBQOND-FQEVSTJZSA-N
XLogP3.29
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.29
H-Bond Donors ≤ 53
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-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 18682739
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
CID 18682745
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
CID 18682756
(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
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 18682766
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(4-heptylbenzoyl)amino]pentanoic acid
CID 18682789
5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
CID 18682835
(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
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 59879552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid (CID 54293775) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid is Cn1cccc1C(=O)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
The InChIKey is RZIUIWXDJBQOND-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-27-15-3-5-21(27)22(28)25-14-2-4-20(23(29)30)26-33(31,32)19-12-8-17(9-13-19)16-6-10-18(24)11-7-16/h3,5-13,15,20,26H,2,4,14H2,1H3,(H,25,28)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid has a molecular weight of 489.98 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 54293775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).