[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C66H83N5O14Si — CID 167646496

About [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 167646496) has the molecular formula C66H83N5O14Si and a molecular weight of 1198.50 g/mol. Its IUPAC name is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 167646496
• Molecular Formula: C66H83N5O14Si
• Molecular Weight: 1198.50 g/mol
• Exact Mass: 1197.57
• IUPAC Name: [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(OC)nc6)C[C@H]4CC5)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C66H83N5O14Si/c1-13-25-83-59(73)33-48(40(2)3)60(74)68-41(4)53(72)28-42-15-17-43(18-16-42)38-84-64(77)71-51-34-57(55(79-9)32-50(51)62(76)70-39-66(23-24-66)35-52(70)63(71)85-86(11,12)65(5,6)7)82-27-14-26-81-56-30-44-19-21-47-29-46(45-20-22-58(80-10)67-36-45)37-69(47)61(75)49(44)31-54(56)78-8/h13,15-18,20,22,30-32,34,36-37,40-41,47-48,52,63H,1,14,19,21,23-29,33,35,38-39H2,2-12H3,(H,68,74)/t41-,47+,48-,52-,63?/m0/s1
• InChIKey: TZLWKECDNPJPNL-XYWLDBKSSA-N
• XLogP: 10.66
• TPSA: 210.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.50
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 167646496) is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(OC)nc6)C[C@H]4CC5)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is TZLWKECDNPJPNL-XYWLDBKSSA-N. The full InChI is InChI=1S/C66H83N5O14Si/c1-13-25-83-59(73)33-48(40(2)3)60(74)68-41(4)53(72)28-42-15-17-43(18-16-42)38-84-64(77)71-51-34-57(55(79-9)32-50(51)62(76)70-39-66(23-24-66)35-52(70)63(71)85-86(11,12)65(5,6)7)82-27-14-26-81-56-30-44-19-21-47-29-46(45-20-22-58(80-10)67-36-45)37-69(47)61(75)49(44)31-54(56)78-8/h13,15-18,20,22,30-32,34,36-37,40-41,47-48,52,63H,1,14,19,21,23-29,33,35,38-39H2,2-12H3,(H,68,74)/t41-,47+,48-,52-,63?/m0/s1.

What are the key properties of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1198.50 g/mol, XLogP of 10.66, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(6-methoxy-3-pyridinyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 167646496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).