1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid

C33H43N3O8 — CID 162957365

About 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid (PubChem CID 162957365) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
• PubChem CID: 162957365
• Molecular Formula: C33H43N3O8
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.31
• IUPAC Name: 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C33H43N3O8/c1-7-18(2)29(32(39)36-14-12-20(13-15-36)33(40)41)35-25-11-9-22-23(17-26(25)38)24(34-19(3)37)10-8-21-16-27(42-4)30(43-5)31(44-6)28(21)22/h9,11,16-18,20,24,29H,7-8,10,12-15H2,1-6H3,(H,34,37)(H,35,38)(H,40,41)
• InChIKey: SLYIQOMGSHPOKS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid (CID 162957365) is 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?

The InChIKey is SLYIQOMGSHPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-7-18(2)29(32(39)36-14-12-20(13-15-36)33(40)41)35-25-11-9-22-23(17-26(25)38)24(34-19(3)37)10-8-21-16-27(42-4)30(43-5)31(44-6)28(21)22/h9,11,16-18,20,24,29H,7-8,10,12-15H2,1-6H3,(H,34,37)(H,35,38)(H,40,41).

What are the key properties of 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid has a molecular weight of 609.72 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162957365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).