4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid

C39H39N3O6 — CID 11520220

IUPAC4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C39H39N3O6/c1-26(39(45)46)23-36(43)40-25-31(41-35-16-10-9-15-33(35)37(44)29-11-5-3-6-12-29)24-28-17-19-32(20-18-28)47-22-21-34-27(2)48-38(42-34)30-13-7-4-8-14-30/h3-20,26,31,41H,21-25H2,1-2H3,(H,40,43)(H,45,46)/t26?,31-/m0/s1
InChIKeyOXDSJRMUIRYBEI-VXPBITRUSA-N
MW645.76 g/mol
LogP6.75
Rot. Bonds16

About 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid

4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 11520220) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID11520220
Molecular FormulaC39H39N3O6
Molecular Weight645.76 g/mol
Exact Mass645.28
IUPAC Name4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C39H39N3O6/c1-26(39(45)46)23-36(43)40-25-31(41-35-16-10-9-15-33(35)37(44)29-11-5-3-6-12-29)24-28-17-19-32(20-18-28)47-22-21-34-27(2)48-38(42-34)30-13-7-4-8-14-30/h3-20,26,31,41H,21-25H2,1-2H3,(H,40,43)(H,45,46)/t26?,31-/m0/s1
InChIKeyOXDSJRMUIRYBEI-VXPBITRUSA-N
XLogP6.75
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid (CID 11520220) is 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)CC(C)C(=O)O)Nc2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is OXDSJRMUIRYBEI-VXPBITRUSA-N. The full InChI is InChI=1S/C39H39N3O6/c1-26(39(45)46)23-36(43)40-25-31(41-35-16-10-9-15-33(35)37(44)29-11-5-3-6-12-29)24-28-17-19-32(20-18-28)47-22-21-34-27(2)48-38(42-34)30-13-7-4-8-14-30/h3-20,26,31,41H,21-25H2,1-2H3,(H,40,43)(H,45,46)/t26?,31-/m0/s1.
What are the key properties of 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid?
4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 645.76 g/mol, XLogP of 6.75, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 11520220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).