3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid

C32H27N3O5 — CID 45482478

IUPAC3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C32H27N3O5/c36-30(35-29(32(38)39)17-21-9-3-1-4-10-21)25-13-7-8-14-27(25)34-31(37)28-19-23-18-24(15-16-26(23)33-28)40-20-22-11-5-2-6-12-22/h1-16,18-19,29,33H,17,20H2,(H,34,37)(H,35,36)(H,38,39)
InChIKeyURBDIYADQFVBLP-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.42
Rot. Bonds10

About 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid

3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 45482478) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID45482478
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C32H27N3O5/c36-30(35-29(32(38)39)17-21-9-3-1-4-10-21)25-13-7-8-14-27(25)34-31(37)28-19-23-18-24(15-16-26(23)33-28)40-20-22-11-5-2-6-12-22/h1-16,18-19,29,33H,17,20H2,(H,34,37)(H,35,36)(H,38,39)
InChIKeyURBDIYADQFVBLP-UHFFFAOYSA-N
XLogP5.42
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid (CID 45482478) is 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(OCc3ccccc3)ccc2[nH]1.
What is the InChIKey of 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is URBDIYADQFVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c36-30(35-29(32(38)39)17-21-9-3-1-4-10-21)25-13-7-8-14-27(25)34-31(37)28-19-23-18-24(15-16-26(23)33-28)40-20-22-11-5-2-6-12-22/h1-16,18-19,29,33H,17,20H2,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid?
3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 533.58 g/mol, XLogP of 5.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[2-[(5-phenylmethoxy-1H-indole-2-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45482478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).