(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid

C28H28N4O6S — CID 15850722

IUPAC(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C28H28N4O6S/c33-27(29-17-26(28(34)35)31-39(36,37)25-9-5-2-6-10-25)22-11-13-24(14-12-22)38-16-15-23-19-32(20-30-23)18-21-7-3-1-4-8-21/h1-14,19-20,26,31H,15-18H2,(H,29,33)(H,34,35)/t26-/m0/s1
InChIKeyRXCRZEUNGNGGQX-SANMLTNESA-N
MW548.62 g/mol
LogP2.71
Rot. Bonds13

About (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 15850722) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid
PubChem CID15850722
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1
InChIInChI=1S/C28H28N4O6S/c33-27(29-17-26(28(34)35)31-39(36,37)25-9-5-2-6-10-25)22-11-13-24(14-12-22)38-16-15-23-19-32(20-30-23)18-21-7-3-1-4-8-21/h1-14,19-20,26,31H,15-18H2,(H,29,33)(H,34,35)/t26-/m0/s1
InChIKeyRXCRZEUNGNGGQX-SANMLTNESA-N
XLogP2.71
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid (CID 15850722) is (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCc2cn(Cc3ccccc3)cn2)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid?
The InChIKey is RXCRZEUNGNGGQX-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O6S/c33-27(29-17-26(28(34)35)31-39(36,37)25-9-5-2-6-10-25)22-11-13-24(14-12-22)38-16-15-23-19-32(20-30-23)18-21-7-3-1-4-8-21/h1-14,19-20,26,31H,15-18H2,(H,29,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 548.62 g/mol, XLogP of 2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(1-benzylimidazol-4-yl)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 15850722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).