3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C30H33N3O3 — CID 10413031

IUPAC3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H33N3O3/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)33-30(36)27-17-26(10-8-23(27)9-11-29(34)35)32-25-7-5-6-22(16-25)18-31/h5-8,10,13-17,19,28,32H,9,11-12H2,1-4H3,(H,33,36)(H,34,35)/t28-/m1/s1
InChIKeyYRZUQVSDZQNFBE-MUUNZHRXSA-N
MW483.61 g/mol
LogP6.45
Rot. Bonds10

About 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 10413031) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID10413031
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H33N3O3/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)33-30(36)27-17-26(10-8-23(27)9-11-29(34)35)32-25-7-5-6-22(16-25)18-31/h5-8,10,13-17,19,28,32H,9,11-12H2,1-4H3,(H,33,36)(H,34,35)/t28-/m1/s1
InChIKeyYRZUQVSDZQNFBE-MUUNZHRXSA-N
XLogP6.45
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 10413031) is 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is YRZUQVSDZQNFBE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19(2)12-28(24-14-20(3)13-21(4)15-24)33-30(36)27-17-26(10-8-23(27)9-11-29(34)35)32-25-7-5-6-22(16-25)18-31/h5-8,10,13-17,19,28,32H,9,11-12H2,1-4H3,(H,33,36)(H,34,35)/t28-/m1/s1.
What are the key properties of 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanoanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10413031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).