2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid

C30H31N3O4 — CID 71492999

IUPAC2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid
SMILESCc1ccc(C(NC(=O)Cc2ccc(N(CC(=O)O)Cc3c(C)noc3C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H31N3O4/c1-20-9-13-25(14-10-20)30(24-7-5-4-6-8-24)31-28(34)17-23-11-15-26(16-12-23)33(19-29(35)36)18-27-21(2)32-37-22(27)3/h4-16,30H,17-19H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyNCOYUDNNLZUPHO-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.14
Rot. Bonds10

About 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid

2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid (PubChem CID 71492999) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid
PubChem CID71492999
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid
SMILESCc1ccc(C(NC(=O)Cc2ccc(N(CC(=O)O)Cc3c(C)noc3C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H31N3O4/c1-20-9-13-25(14-10-20)30(24-7-5-4-6-8-24)31-28(34)17-23-11-15-26(16-12-23)33(19-29(35)36)18-27-21(2)32-37-22(27)3/h4-16,30H,17-19H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyNCOYUDNNLZUPHO-UHFFFAOYSA-N
XLogP5.14
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid (CID 71492999) is 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid is Cc1ccc(C(NC(=O)Cc2ccc(N(CC(=O)O)Cc3c(C)noc3C)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid?
The InChIKey is NCOYUDNNLZUPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20-9-13-25(14-10-20)30(24-7-5-4-6-8-24)31-28(34)17-23-11-15-26(16-12-23)33(19-29(35)36)18-27-21(2)32-37-22(27)3/h4-16,30H,17-19H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid?
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid has a molecular weight of 497.60 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-[[(4-methylphenyl)-phenylmethyl]amino]-2-oxoethyl]anilino]acetic acid is sourced from PubChem (CID 71492999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).