2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid

C32H29N3O2S — CID 143236077

IUPAC2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2ccc(CSc3nc(C4=CC=CCC=C4)c(-c4ccccc4)[nH]3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H29N3O2S/c33-28(31(36)37)20-22-12-16-24(17-13-22)25-18-14-23(15-19-25)21-38-32-34-29(26-8-4-1-2-5-9-26)30(35-32)27-10-6-3-7-11-27/h1,3-19,28H,2,20-21,33H2,(H,34,35)(H,36,37)
InChIKeyCTDVYIKTDUUCNF-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.89
Rot. Bonds9

About 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid

2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid (PubChem CID 143236077) has the molecular formula C32H29N3O2S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
PubChem CID143236077
Molecular FormulaC32H29N3O2S
Molecular Weight519.67 g/mol
Exact Mass519.20
IUPAC Name2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2ccc(CSc3nc(C4=CC=CCC=C4)c(-c4ccccc4)[nH]3)cc2)cc1)C(=O)O
InChIInChI=1S/C32H29N3O2S/c33-28(31(36)37)20-22-12-16-24(17-13-22)25-18-14-23(15-19-25)21-38-32-34-29(26-8-4-1-2-5-9-26)30(35-32)27-10-6-3-7-11-27/h1,3-19,28H,2,20-21,33H2,(H,34,35)(H,36,37)
InChIKeyCTDVYIKTDUUCNF-UHFFFAOYSA-N
XLogP6.89
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
2-[(4-methylphenyl)methylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 3773711
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914610
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
2-amino-3-(4-phenylphenyl)propanoic acid;(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 66615741
(2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 66662980
(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 58678286
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]benzenesulfonamide
CID 18463782

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid (CID 143236077) is 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid is NC(Cc1ccc(-c2ccc(CSc3nc(C4=CC=CCC=C4)c(-c4ccccc4)[nH]3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
The InChIKey is CTDVYIKTDUUCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O2S/c33-28(31(36)37)20-22-12-16-24(17-13-22)25-18-14-23(15-19-25)21-38-32-34-29(26-8-4-1-2-5-9-26)30(35-32)27-10-6-3-7-11-27/h1,3-19,28H,2,20-21,33H2,(H,34,35)(H,36,37).
What are the key properties of 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid?
2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid has a molecular weight of 519.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(4-cyclohepta-1,3,6-trien-1-yl-5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 143236077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).