1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

C29H33N5O8 — CID 19949295

About 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19949295) has the molecular formula C29H33N5O8 and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19949295
• Molecular Formula: C29H33N5O8
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.23
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C29H33N5O8/c30-20(13-17-15-31-21-5-2-1-4-19(17)21)26(38)32-22(12-16-7-9-18(35)10-8-16)27(39)33-23(14-25(36)37)28(40)34-11-3-6-24(34)29(41)42/h1-2,4-5,7-10,15,20,22-24,31,35H,3,6,11-14,30H2,(H,32,38)(H,33,39)(H,36,37)(H,41,42)
• InChIKey: CGVGUKZPBOIBQI-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 215.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid (CID 19949295) is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CGVGUKZPBOIBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O8/c30-20(13-17-15-31-21-5-2-1-4-19(17)21)26(38)32-22(12-16-7-9-18(35)10-8-16)27(39)33-23(14-25(36)37)28(40)34-11-3-6-24(34)29(41)42/h1-2,4-5,7-10,15,20,22-24,31,35H,3,6,11-14,30H2,(H,32,38)(H,33,39)(H,36,37)(H,41,42).

What are the key properties of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 579.61 g/mol, XLogP of 0.51, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19949295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).