2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C32H35N5O6 — CID 18238109

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C32H35N5O6/c1-19(33)29(39)35-26(15-20-7-3-2-4-8-20)30(40)36-27(16-21-11-13-23(38)14-12-21)31(41)37-28(32(42)43)17-22-18-34-25-10-6-5-9-24(22)25/h2-14,18-19,26-28,34,38H,15-17,33H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)
InChIKeyZSNSTBKFSYTFDV-UHFFFAOYSA-N
MW585.66 g/mol
LogP1.79
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18238109) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18238109
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C32H35N5O6/c1-19(33)29(39)35-26(15-20-7-3-2-4-8-20)30(40)36-27(16-21-11-13-23(38)14-12-21)31(41)37-28(32(42)43)17-22-18-34-25-10-6-5-9-24(22)25/h2-14,18-19,26-28,34,38H,15-17,33H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)
InChIKeyZSNSTBKFSYTFDV-UHFFFAOYSA-N
XLogP1.79
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 51.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)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

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18240498
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18239287
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235734
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299895
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18232552
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18239564
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237315
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239962
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18234127
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18239341

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18238109) is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is ZSNSTBKFSYTFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-19(33)29(39)35-26(15-20-7-3-2-4-8-20)30(40)36-27(16-21-11-13-23(38)14-12-21)31(41)37-28(32(42)43)17-22-18-34-25-10-6-5-9-24(22)25/h2-14,18-19,26-28,34,38H,15-17,33H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 585.66 g/mol, XLogP of 1.79, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18238109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).