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

C29H38N2O8S — CID 98363971

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

ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98363971) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98363971
• Molecular Formula: C29H38N2O8S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.23
• IUPAC Name: ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C29H38N2O8S/c1-8-38-28(34)23-21-10-9-16(4)11-22(21)40-27(23)31-25(32)17(5)39-29(35)24(15(2)3)30-26(33)18-12-19(36-6)14-20(13-18)37-7/h12-17,24H,8-11H2,1-7H3,(H,30,33)(H,31,32)/t16-,17-,24-/m0/s1
• InChIKey: PWMNYQHVYLKQBE-UAVUOLJFSA-N
• XLogP: 4.39
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98363971) is ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

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

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

The InChIKey is PWMNYQHVYLKQBE-UAVUOLJFSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-8-38-28(34)23-21-10-9-16(4)11-22(21)40-27(23)31-25(32)17(5)39-29(35)24(15(2)3)30-26(33)18-12-19(36-6)14-20(13-18)37-7/h12-17,24H,8-11H2,1-7H3,(H,30,33)(H,31,32)/t16-,17-,24-/m0/s1.

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

ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98363971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).