2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide

C31H35N3O6 — CID 124862325

About 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 124862325) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide
• PubChem CID: 124862325
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H](C)c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C31H35N3O6/c1-18(20-9-7-6-8-10-20)33-28(37)17-32-25-14-12-22-23(16-26(25)36)24(34-19(2)35)13-11-21-15-27(38-3)30(39-4)31(40-5)29(21)22/h6-10,12,14-16,18,24H,11,13,17H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)/t18-,24-/m1/s1
• InChIKey: MKQKCAMSKXZWEI-HOYKHHGWSA-N
• XLogP: 4.15
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide (CID 124862325) is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H](C)c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2.

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

The InChIKey is MKQKCAMSKXZWEI-HOYKHHGWSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-18(20-9-7-6-8-10-20)33-28(37)17-32-25-14-12-22-23(16-26(25)36)24(34-19(2)35)13-11-21-15-27(38-3)30(39-4)31(40-5)29(21)22/h6-10,12,14-16,18,24H,11,13,17H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)/t18-,24-/m1/s1.

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

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 124862325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).