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

C34H42N4O8S — CID 91637072

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

ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91637072) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 91637072
• Molecular Formula: C34H42N4O8S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.27
• IUPAC Name: ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C
• InChI: InChI=1S/C34H42N4O8S/c1-7-46-33(42)32-19(2)36-34(47-32)38-28(41)11-9-8-10-16-35-25-15-13-22-23(18-26(25)40)24(37-20(3)39)14-12-21-17-27(43-4)30(44-5)31(45-6)29(21)22/h13,15,17-18,24H,7-12,14,16H2,1-6H3,(H,35,40)(H,37,39)(H,36,38,41)/t24-/m0/s1
• InChIKey: CHEVKQMWOBKFKU-DEOSSOPVSA-N
• XLogP: 5.42
• TPSA: 154.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91637072) is ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C.

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

The InChIKey is CHEVKQMWOBKFKU-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-7-46-33(42)32-19(2)36-34(47-32)38-28(41)11-9-8-10-16-35-25-15-13-22-23(18-26(25)40)24(37-20(3)39)14-12-21-17-27(43-4)30(44-5)31(45-6)29(21)22/h13,15,17-18,24H,7-12,14,16H2,1-6H3,(H,35,40)(H,37,39)(H,36,38,41)/t24-/m0/s1.

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

ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 666.80 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91637072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).