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

C34H39N3O8 — CID 110207403

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

methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate (PubChem CID 110207403) has the molecular formula C34H39N3O8 and a molecular weight of 617.70 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate
• PubChem CID: 110207403
• Molecular Formula: C34H39N3O8
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.27
• IUPAC Name: methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate
• SMILES: COC(=O)[C@@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)c1ccccc1
• InChI: InChI=1S/C34H39N3O8/c1-20(38)36-25-15-13-22-18-28(42-2)32(43-3)33(44-4)30(22)23-14-16-26(27(39)19-24(23)25)35-17-9-12-29(40)37-31(34(41)45-5)21-10-7-6-8-11-21/h6-8,10-11,14,16,18-19,25,31H,9,12-13,15,17H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)/t25-,31-/m0/s1
• InChIKey: AXMSOJKLYWPBSI-FKAPRUDGSA-N
• XLogP: 4.09
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate (CID 110207403) is methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate.

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

The canonical SMILES for methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)c1ccccc1.

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

The InChIKey is AXMSOJKLYWPBSI-FKAPRUDGSA-N. The full InChI is InChI=1S/C34H39N3O8/c1-20(38)36-25-15-13-22-18-28(42-2)32(43-3)33(44-4)30(22)23-14-16-26(27(39)19-24(23)25)35-17-9-12-29(40)37-31(34(41)45-5)21-10-7-6-8-11-21/h6-8,10-11,14,16,18-19,25,31H,9,12-13,15,17H2,1-5H3,(H,35,39)(H,36,38)(H,37,40)/t25-,31-/m0/s1.

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

methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate has a molecular weight of 617.70 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-2-phenylacetate is sourced from PubChem (CID 110207403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).