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

C34H39N3O8 — CID 162925845

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

2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid (PubChem CID 162925845) has the molecular formula C34H39N3O8 and a molecular weight of 617.70 g/mol. Its IUPAC name is 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid
• PubChem CID: 162925845
• Molecular Formula: C34H39N3O8
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.27
• IUPAC Name: 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NC(C(=O)O)c3ccccc3)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C34H39N3O8/c1-18(2)29(33(40)37-30(34(41)42)20-10-8-7-9-11-20)36-25-15-13-22-23(17-26(25)39)24(35-19(3)38)14-12-21-16-27(43-4)31(44-5)32(45-6)28(21)22/h7-11,13,15-18,24,29-30H,12,14H2,1-6H3,(H,35,38)(H,36,39)(H,37,40)(H,41,42)
• InChIKey: LLIVNRHZFWVTTA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid (CID 162925845) is 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid.

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

The canonical SMILES for 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NC(C(=O)O)c3ccccc3)C(C)C)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is LLIVNRHZFWVTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O8/c1-18(2)29(33(40)37-30(34(41)42)20-10-8-7-9-11-20)36-25-15-13-22-23(17-26(25)39)24(35-19(3)38)14-12-21-16-27(43-4)31(44-5)32(45-6)28(21)22/h7-11,13,15-18,24,29-30H,12,14H2,1-6H3,(H,35,38)(H,36,39)(H,37,40)(H,41,42).

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

2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid has a molecular weight of 617.70 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 162925845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).