6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H38N2O11 — CID 75213094

About 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 75213094) has the molecular formula C28H38N2O11 and a molecular weight of 578.62 g/mol. Its IUPAC name is 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 75213094
• Molecular Formula: C28H38N2O11
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.25
• IUPAC Name: 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)CC2CCCCC21
• InChI: InChI=1S/C28H38N2O11/c1-14(29-17(25(35)36)12-11-15-7-3-2-4-8-15)24(34)30-18-10-6-5-9-16(18)13-19(30)27(39)41-28-22(33)20(31)21(32)23(40-28)26(37)38/h2-4,7-8,14,16-23,28-29,31-33H,5-6,9-13H2,1H3,(H,35,36)(H,37,38)
• InChIKey: ZEDQQJMZPSYJNF-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 75213094) is 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)CC2CCCCC21.

What is the InChIKey of 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZEDQQJMZPSYJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O11/c1-14(29-17(25(35)36)12-11-15-7-3-2-4-8-15)24(34)30-18-10-6-5-9-16(18)13-19(30)27(39)41-28-22(33)20(31)21(32)23(40-28)26(37)38/h2-4,7-8,14,16-23,28-29,31-33H,5-6,9-13H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 578.62 g/mol, XLogP of -0.35, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 75213094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).