2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C28H34N6O8 — CID 19949356

About 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19949356) has the molecular formula C28H34N6O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19949356
• Molecular Formula: C28H34N6O8
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C28H34N6O8/c29-19(12-16-13-31-20-4-2-1-3-18(16)20)25(38)33-22(11-15-5-7-17(36)8-6-15)27(40)32-21(9-10-24(30)37)26(39)34-23(14-35)28(41)42/h1-8,13,19,21-23,31,35-36H,9-12,14,29H2,(H2,30,37)(H,32,40)(H,33,38)(H,34,39)(H,41,42)
• InChIKey: PLMIDRJJFDXMLC-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 249.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 19949356) is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is PLMIDRJJFDXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O8/c29-19(12-16-13-31-20-4-2-1-3-18(16)20)25(38)33-22(11-15-5-7-17(36)8-6-15)27(40)32-21(9-10-24(30)37)26(39)34-23(14-35)28(41)42/h1-8,13,19,21-23,31,35-36H,9-12,14,29H2,(H2,30,37)(H,32,40)(H,33,38)(H,34,39)(H,41,42).

What are the key properties of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 582.61 g/mol, XLogP of -1.22, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19949356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).