(2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid

C26H23N3O4 — CID 53465844

IUPAC(2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid
SMILESO=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H23N3O4/c30-24(29-22(26(32)33)15-14-17-8-2-1-3-9-17)19-11-5-7-13-21(19)28-25(31)23-16-18-10-4-6-12-20(18)27-23/h1-13,16,22,27H,14-15H2,(H,28,31)(H,29,30)(H,32,33)/t22-/m1/s1
InChIKeyXLWHWNHGNRPPBH-JOCHJYFZSA-N
MW441.49 g/mol
LogP4.24
Rot. Bonds8

About (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid

(2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 53465844) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid
PubChem CID53465844
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name(2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid
SMILESO=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H23N3O4/c30-24(29-22(26(32)33)15-14-17-8-2-1-3-9-17)19-11-5-7-13-21(19)28-25(31)23-16-18-10-4-6-12-20(18)27-23/h1-13,16,22,27H,14-15H2,(H,28,31)(H,29,30)(H,32,33)/t22-/m1/s1
InChIKeyXLWHWNHGNRPPBH-JOCHJYFZSA-N
XLogP4.24
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid (CID 53465844) is (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid is O=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is XLWHWNHGNRPPBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-24(29-22(26(32)33)15-14-17-8-2-1-3-9-17)19-11-5-7-13-21(19)28-25(31)23-16-18-10-4-6-12-20(18)27-23/h1-13,16,22,27H,14-15H2,(H,28,31)(H,29,30)(H,32,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid?
(2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 53465844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).