3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid

C29H37N3O8 — CID 163090422

About 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid

3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 163090422) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 163090422
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NCCC(=O)O)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C29H37N3O8/c1-15(2)26(29(37)30-12-11-24(35)36)32-21-10-8-18-19(14-22(21)34)20(31-16(3)33)9-7-17-13-23(38-4)27(39-5)28(40-6)25(17)18/h8,10,13-15,20,26H,7,9,11-12H2,1-6H3,(H,30,37)(H,31,33)(H,32,34)(H,35,36)
• InChIKey: AQVAHEBUSNOFTH-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid (CID 163090422) is 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NCCC(=O)O)C(C)C)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is AQVAHEBUSNOFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-15(2)26(29(37)30-12-11-24(35)36)32-21-10-8-18-19(14-22(21)34)20(31-16(3)33)9-7-17-13-23(38-4)27(39-5)28(40-6)25(17)18/h8,10,13-15,20,26H,7,9,11-12H2,1-6H3,(H,30,37)(H,31,33)(H,32,34)(H,35,36).

What are the key properties of 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid?

3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 555.63 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 163090422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).