(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid

C34H34N2O4 — CID 18663538

IUPAC(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C34H34N2O4/c1-23-19-24(2)21-29(20-23)32(37)35(4)31(22-26-11-7-5-8-12-26)33(38)36(25(3)34(39)40)30-17-15-28(16-18-30)27-13-9-6-10-14-27/h5-21,25,31H,22H2,1-4H3,(H,39,40)/t25-,31-/m0/s1
InChIKeyHTVSDBFLDHLTOG-FKAPRUDGSA-N
MW534.66 g/mol
LogP6.16
Rot. Bonds9

About (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid

(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid (PubChem CID 18663538) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
PubChem CID18663538
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C)C(=O)O)c1
InChIInChI=1S/C34H34N2O4/c1-23-19-24(2)21-29(20-23)32(37)35(4)31(22-26-11-7-5-8-12-26)33(38)36(25(3)34(39)40)30-17-15-28(16-18-30)27-13-9-6-10-14-27/h5-21,25,31H,22H2,1-4H3,(H,39,40)/t25-,31-/m0/s1
InChIKeyHTVSDBFLDHLTOG-FKAPRUDGSA-N
XLogP6.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663393
(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663508
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
CID 54255090
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-3-yl)phenyl]propanoic acid
CID 18663505
N-[(2S)-1-(N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2H-tetrazol-5-yl)propan-2-yl]-4-phenylanilino)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663417
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
CID 18663486
benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880
(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663503
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid?
The IUPAC name of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid (CID 18663538) is (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid?
The InChIKey is HTVSDBFLDHLTOG-FKAPRUDGSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-23-19-24(2)21-29(20-23)32(37)35(4)31(22-26-11-7-5-8-12-26)33(38)36(25(3)34(39)40)30-17-15-28(16-18-30)27-13-9-6-10-14-27/h5-21,25,31H,22H2,1-4H3,(H,39,40)/t25-,31-/m0/s1.
What are the key properties of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid?
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid has a molecular weight of 534.66 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid is sourced from PubChem (CID 18663538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).