ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H48N2O6S2 — CID 4643298

About ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4643298) has the molecular formula C34H48N2O6S2 and a molecular weight of 644.90 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4643298
• Molecular Formula: C34H48N2O6S2
• Molecular Weight: 644.90 g/mol
• Exact Mass: 644.30
• IUPAC Name: ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C(C)(C)C)C3)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C34H48N2O6S2/c1-9-41-31(39)27-21-13-11-19(33(3,4)5)17-23(21)43-29(27)35-25(37)15-16-26(38)36-30-28(32(40)42-10-2)22-14-12-20(34(6,7)8)18-24(22)44-30/h19-20H,9-18H2,1-8H3,(H,35,37)(H,36,38)
• InChIKey: BUQXZSOCUNDEMH-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.90
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4643298) is ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C(C)(C)C)C3)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BUQXZSOCUNDEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O6S2/c1-9-41-31(39)27-21-13-11-19(33(3,4)5)17-23(21)43-29(27)35-25(37)15-16-26(38)36-30-28(32(40)42-10-2)22-14-12-20(34(6,7)8)18-24(22)44-30/h19-20H,9-18H2,1-8H3,(H,35,37)(H,36,38).

What are the key properties of ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 644.90 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4643298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).