(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide

C35H49N3O6 — CID 75492454

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide (PubChem CID 75492454) has the molecular formula C35H49N3O6 and a molecular weight of 607.79 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
• PubChem CID: 75492454
• Molecular Formula: C35H49N3O6
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.36
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NC3CCCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C35H49N3O6/c1-21(2)18-29(35(41)37-24-12-10-8-7-9-11-13-24)38-28-17-15-25-26(20-30(28)40)27(36-22(3)39)16-14-23-19-31(42-4)33(43-5)34(44-6)32(23)25/h15,17,19-21,24,27,29H,7-14,16,18H2,1-6H3,(H,36,39)(H,37,41)(H,38,40)/t27-,29-/m0/s1
• InChIKey: OJPUNGTZMKSCKM-YTMVLYRLSA-N
• XLogP: 5.92
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide (CID 75492454) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide.

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

The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NC3CCCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide?

The InChIKey is OJPUNGTZMKSCKM-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H49N3O6/c1-21(2)18-29(35(41)37-24-12-10-8-7-9-11-13-24)38-28-17-15-25-26(20-30(28)40)27(36-22(3)39)16-14-23-19-31(42-4)33(43-5)34(44-6)32(23)25/h15,17,19-21,24,27,29H,7-14,16,18H2,1-6H3,(H,36,39)(H,37,41)(H,38,40)/t27-,29-/m0/s1.

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide has a molecular weight of 607.79 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide is sourced from PubChem (CID 75492454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).