ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H36N2O8S — CID 98364026

About ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98364026) has the molecular formula C28H36N2O8S and a molecular weight of 560.67 g/mol. Its IUPAC name is ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98364026
• Molecular Formula: C28H36N2O8S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.22
• IUPAC Name: ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C28H36N2O8S/c1-7-37-27(33)23-20-9-8-16(4)10-21(20)39-26(23)29-22(31)14-38-28(34)24(15(2)3)30-25(32)17-11-18(35-5)13-19(12-17)36-6/h11-13,15-16,24H,7-10,14H2,1-6H3,(H,29,31)(H,30,32)/t16-,24+/m1/s1
• InChIKey: ISXFTKAYHFDRPZ-GYCJOSAFSA-N
• XLogP: 4.00
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98364026) is ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ISXFTKAYHFDRPZ-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H36N2O8S/c1-7-37-27(33)23-20-9-8-16(4)10-21(20)39-26(23)29-22(31)14-38-28(34)24(15(2)3)30-25(32)17-11-18(35-5)13-19(12-17)36-6/h11-13,15-16,24H,7-10,14H2,1-6H3,(H,29,31)(H,30,32)/t16-,24+/m1/s1.

What are the key properties of ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 560.67 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98364026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).