2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate

C48H54N4O6SSi — CID 123187175

About 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate

2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 123187175) has the molecular formula C48H54N4O6SSi and a molecular weight of 843.13 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate
• PubChem CID: 123187175
• Molecular Formula: C48H54N4O6SSi
• Molecular Weight: 843.13 g/mol
• Exact Mass: 842.35
• IUPAC Name: 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(Cc5cc(C(=O)OCC[Si](C)(C)C)ccn5)C5CC5)c4)sc4c3CCCC4)cc2)cc1
• InChI: InChI=1S/C48H54N4O6SSi/c1-57-47(55)35-18-14-32(15-19-35)12-13-33-16-20-38(21-17-33)50-45(54)43-41-10-5-6-11-42(41)59-46(43)51-44(53)36-9-7-8-34(28-36)30-52(40-22-23-40)31-39-29-37(24-25-49-39)48(56)58-26-27-60(2,3)4/h7-9,14-21,24-25,28-29,40H,5-6,10-13,22-23,26-27,30-31H2,1-4H3,(H,50,54)(H,51,53)
• InChIKey: JXDKOALSCRFFOP-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.13
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate (CID 123187175) is 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate is COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(CN(Cc5cc(C(=O)OCC[Si](C)(C)C)ccn5)C5CC5)c4)sc4c3CCCC4)cc2)cc1.

What is the InChIKey of 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate?

The InChIKey is JXDKOALSCRFFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O6SSi/c1-57-47(55)35-18-14-32(15-19-35)12-13-33-16-20-38(21-17-33)50-45(54)43-41-10-5-6-11-42(41)59-46(43)51-44(53)36-9-7-8-34(28-36)30-52(40-22-23-40)31-39-29-37(24-25-49-39)48(56)58-26-27-60(2,3)4/h7-9,14-21,24-25,28-29,40H,5-6,10-13,22-23,26-27,30-31H2,1-4H3,(H,50,54)(H,51,53).

What are the key properties of 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate?

2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 843.13 g/mol, XLogP of 9.76, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[[cyclopropyl-[[3-[[3-[[4-[2-(4-methoxycarbonylphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 123187175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).