propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C41H55N3O6S2 — CID 5240392

About propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5240392) has the molecular formula C41H55N3O6S2 and a molecular weight of 750.04 g/mol. Its IUPAC name is propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5240392
• Molecular Formula: C41H55N3O6S2
• Molecular Weight: 750.04 g/mol
• Exact Mass: 749.35
• IUPAC Name: propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C(=O)OCCC)CCC(C(C)(C)CC)C4)n2)sc2c1CCC(C(C)(C)CC)C2
• InChI: InChI=1S/C41H55N3O6S2/c1-9-20-49-38(47)32-26-18-16-24(40(5,6)11-3)22-30(26)51-36(32)43-34(45)28-14-13-15-29(42-28)35(46)44-37-33(39(48)50-21-10-2)27-19-17-25(23-31(27)52-37)41(7,8)12-4/h13-15,24-25H,9-12,16-23H2,1-8H3,(H,43,45)(H,44,46)
• InChIKey: UDGUXHIQGOIXCK-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.04
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5240392) is propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C(=O)OCCC)CCC(C(C)(C)CC)C4)n2)sc2c1CCC(C(C)(C)CC)C2.

What is the InChIKey of propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UDGUXHIQGOIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O6S2/c1-9-20-49-38(47)32-26-18-16-24(40(5,6)11-3)22-30(26)51-36(32)43-34(45)28-14-13-15-29(42-28)35(46)44-37-33(39(48)50-21-10-2)27-19-17-25(23-31(27)52-37)41(7,8)12-4/h13-15,24-25H,9-12,16-23H2,1-8H3,(H,43,45)(H,44,46).

What are the key properties of propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 750.04 g/mol, XLogP of 9.93, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 6-(2-methylbutan-2-yl)-2-[[6-[[6-(2-methylbutan-2-yl)-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5240392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).