(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid

C36H35N3O4 — CID 18663393

IUPAC(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2cccc(-c3ccccc3)c2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)38(4)25(3)34(40)39(30-14-10-13-27(20-30)26-11-6-5-7-12-26)33(36(42)43)21-29-22-37-32-16-9-8-15-31(29)32/h5-20,22,25,33,37H,21H2,1-4H3,(H,42,43)/t25-,33-/m0/s1
InChIKeyMYORBDBESIITSW-JQJBXXCASA-N
MW573.69 g/mol
LogP6.64
Rot. Bonds9

About (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18663393) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID18663393
Molecular FormulaC36H35N3O4
Molecular Weight573.69 g/mol
Exact Mass573.26
IUPAC Name(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2cccc(-c3ccccc3)c2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)38(4)25(3)34(40)39(30-14-10-13-27(20-30)26-11-6-5-7-12-26)33(36(42)43)21-29-22-37-32-16-9-8-15-31(29)32/h5-20,22,25,33,37H,21H2,1-4H3,(H,42,43)/t25-,33-/m0/s1
InChIKeyMYORBDBESIITSW-JQJBXXCASA-N
XLogP6.64
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3,5-dimethylanilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663510
(2S)-2-(2-chloro-N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]anilino)-3-(1H-indol-3-yl)propanoic acid
CID 18663391
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-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
lithium (2R,5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-hydroxy-2-(1H-indol-3-ylmethyl)-6-(4-phenylphenyl)hexanoate
CID 23680062
benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
CID 154442880
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 144886485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid (CID 18663393) is (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](C)C(=O)N(c2cccc(-c3ccccc3)c2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MYORBDBESIITSW-JQJBXXCASA-N. The full InChI is InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)38(4)25(3)34(40)39(30-14-10-13-27(20-30)26-11-6-5-7-12-26)33(36(42)43)21-29-22-37-32-16-9-8-15-31(29)32/h5-20,22,25,33,37H,21H2,1-4H3,(H,42,43)/t25-,33-/m0/s1.
What are the key properties of (2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 573.69 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 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]propanoyl]-3-phenylanilino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18663393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).