prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C58H69F3N8O12Si — CID 171802082

About prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 171802082) has the molecular formula C58H69F3N8O12Si and a molecular weight of 1155.31 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 171802082
• Molecular Formula: C58H69F3N8O12Si
• Molecular Weight: 1155.31 g/mol
• Exact Mass: 1154.48
• IUPAC Name: prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccc(NC(=O)C(F)(F)F)cc6)n(C)c5)cc4)n(C)c3)c(OCOCC[Si](C)(C)C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C58H69F3N8O12Si/c1-7-25-79-57(75)69-45-33-49(48(80-36-76-28-29-82(4,5)6)32-43(45)54(73)68-24-10-8-13-44(68)55(69)81-51-15-9-11-26-78-51)77-27-12-14-50(70)62-42-31-47(67(3)35-42)53(72)63-39-18-16-37(17-19-39)38-30-46(66(2)34-38)52(71)64-40-20-22-41(23-21-40)65-56(74)58(59,60)61/h7,16-23,30-35,44,51,55H,1,8-15,24-29,36H2,2-6H3,(H,62,70)(H,63,72)(H,64,71)(H,65,74)/t44-,51?,55?/m0/s1
• InChIKey: QDGOMGSENDWEMW-FDPJDRQYSA-N
• XLogP: 10.53
• TPSA: 222.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.31
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 171802082) is prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccc(NC(=O)C(F)(F)F)cc6)n(C)c5)cc4)n(C)c3)c(OCOCC[Si](C)(C)C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is QDGOMGSENDWEMW-FDPJDRQYSA-N. The full InChI is InChI=1S/C58H69F3N8O12Si/c1-7-25-79-57(75)69-45-33-49(48(80-36-76-28-29-82(4,5)6)32-43(45)54(73)68-24-10-8-13-44(68)55(69)81-51-15-9-11-26-78-51)77-27-12-14-50(70)62-42-31-47(67(3)35-42)53(72)63-39-18-16-37(17-19-39)38-30-46(66(2)34-38)52(71)64-40-20-22-41(23-21-40)65-56(74)58(59,60)61/h7,16-23,30-35,44,51,55H,1,8-15,24-29,36H2,2-6H3,(H,62,70)(H,63,72)(H,64,71)(H,65,74)/t44-,51?,55?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1155.31 g/mol, XLogP of 10.53, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[4-[[1-methyl-5-[[4-[1-methyl-5-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-2-(2-trimethylsilylethoxymethoxy)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 171802082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).