4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid

C30H27N3O3 — CID 10344965

IUPAC4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
SMILESC[C@@H](NC(=O)c1cc(Nc2cccc(C#N)c2)ccc1CCCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C30H27N3O3/c1-20(26-13-5-9-22-8-2-3-12-27(22)26)32-30(36)28-18-25(16-15-23(28)10-6-14-29(34)35)33-24-11-4-7-21(17-24)19-31/h2-5,7-9,11-13,15-18,20,33H,6,10,14H2,1H3,(H,32,36)(H,34,35)/t20-/m1/s1
InChIKeyZPCTWPISNWMESA-HXUWFJFHSA-N
MW477.56 g/mol
LogP6.35
Rot. Bonds9

About 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid

4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid (PubChem CID 10344965) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
PubChem CID10344965
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
SMILESC[C@@H](NC(=O)c1cc(Nc2cccc(C#N)c2)ccc1CCCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C30H27N3O3/c1-20(26-13-5-9-22-8-2-3-12-27(22)26)32-30(36)28-18-25(16-15-23(28)10-6-14-29(34)35)33-24-11-4-7-21(17-24)19-31/h2-5,7-9,11-13,15-18,20,33H,6,10,14H2,1H3,(H,32,36)(H,34,35)/t20-/m1/s1
InChIKeyZPCTWPISNWMESA-HXUWFJFHSA-N
XLogP6.35
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid with MolForge

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
CID 10391122
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
CID 10480853
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide
CID 142214069
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
5-(4-aminobutanoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231625
5-[(5-amino-4-methylthiophen-2-yl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231572
N-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-[(propan-2-ylamino)methyl]phenyl]piperazine-2-carboxamide
CID 163231726

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid (CID 10344965) is 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid is C[C@@H](NC(=O)c1cc(Nc2cccc(C#N)c2)ccc1CCCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?
The InChIKey is ZPCTWPISNWMESA-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-20(26-13-5-9-22-8-2-3-12-27(22)26)32-30(36)28-18-25(16-15-23(28)10-6-14-29(34)35)33-24-11-4-7-21(17-24)19-31/h2-5,7-9,11-13,15-18,20,33H,6,10,14H2,1H3,(H,32,36)(H,34,35)/t20-/m1/s1.
What are the key properties of 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?
4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid has a molecular weight of 477.56 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid is sourced from PubChem (CID 10344965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).