(2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid

C29H27N3O5 — CID 69332655

IUPAC(2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid
SMILESCCOc1ccc(-c2cccc(OC)c2)cc1C(=O)N[C@H](Cc1cn(CC#N)c2ccccc12)C(=O)O
InChIInChI=1S/C29H27N3O5/c1-3-37-27-12-11-20(19-7-6-8-22(15-19)36-2)16-24(27)28(33)31-25(29(34)35)17-21-18-32(14-13-30)26-10-5-4-9-23(21)26/h4-12,15-16,18,25H,3,14,17H2,1-2H3,(H,31,33)(H,34,35)/t25-/m1/s1
InChIKeyXFFNITIKLVXTLM-RUZDIDTESA-N
MW497.55 g/mol
LogP4.66
Rot. Bonds10

About (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid

(2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid (PubChem CID 69332655) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid
PubChem CID69332655
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name(2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid
SMILESCCOc1ccc(-c2cccc(OC)c2)cc1C(=O)N[C@H](Cc1cn(CC#N)c2ccccc12)C(=O)O
InChIInChI=1S/C29H27N3O5/c1-3-37-27-12-11-20(19-7-6-8-22(15-19)36-2)16-24(27)28(33)31-25(29(34)35)17-21-18-32(14-13-30)26-10-5-4-9-23(21)26/h4-12,15-16,18,25H,3,14,17H2,1-2H3,(H,31,33)(H,34,35)/t25-/m1/s1
InChIKeyXFFNITIKLVXTLM-RUZDIDTESA-N
XLogP4.66
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-ethoxy-5-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1-methylindol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58831882
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-propan-2-yloxyphenyl)benzamide
CID 58832058
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(trifluoromethoxy)phenyl]benzamide
CID 58831894
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
5-(3-chlorophenyl)-2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832162
2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
CID 139679248
N-[1-(1-ethylindol-3-yl)-3-hydroxypropan-2-yl]-5-(2-phenylethynyl)-2-propan-2-yloxybenzamide
CID 91157106
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 11562816
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid (CID 69332655) is (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid is CCOc1ccc(-c2cccc(OC)c2)cc1C(=O)N[C@H](Cc1cn(CC#N)c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid?
The InChIKey is XFFNITIKLVXTLM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27N3O5/c1-3-37-27-12-11-20(19-7-6-8-22(15-19)36-2)16-24(27)28(33)31-25(29(34)35)17-21-18-32(14-13-30)26-10-5-4-9-23(21)26/h4-12,15-16,18,25H,3,14,17H2,1-2H3,(H,31,33)(H,34,35)/t25-/m1/s1.
What are the key properties of (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid?
(2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid has a molecular weight of 497.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-(cyanomethyl)indol-3-yl]-2-[[2-ethoxy-5-(3-methoxyphenyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 69332655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).