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

C43H59N3O9Si — CID 167578541

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

[4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 167578541) has the molecular formula C43H59N3O9Si and a molecular weight of 790.04 g/mol. Its IUPAC name is [4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-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-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 167578541
• Molecular Formula: C43H59N3O9Si
• Molecular Weight: 790.04 g/mol
• Exact Mass: 789.40
• IUPAC Name: [4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-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(O)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C43H59N3O9Si/c1-11-18-53-37(49)21-31(26(2)3)38(50)44-28(5)36(48)20-29-12-14-30(15-13-29)24-54-41(52)46-33-22-35(47)27(4)19-32(33)39(51)45-25-43(16-17-43)23-34(45)40(46)55-56(9,10)42(6,7)8/h11-15,19,22,26,28,31,34,40,47H,1,16-18,20-21,23-25H2,2-10H3,(H,44,50)/t28-,31+,34-,40?/m0/s1
• InChIKey: BEJQAWHRDRRZSN-BENFLNLCSA-N
• XLogP: 7.21
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.04
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-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-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 167578541) is [4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-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-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-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-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-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(O)c(C)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-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is BEJQAWHRDRRZSN-BENFLNLCSA-N. The full InChI is InChI=1S/C43H59N3O9Si/c1-11-18-53-37(49)21-31(26(2)3)38(50)44-28(5)36(48)20-29-12-14-30(15-13-29)24-54-41(52)46-33-22-35(47)27(4)19-32(33)39(51)45-25-43(16-17-43)23-34(45)40(46)55-56(9,10)42(6,7)8/h11-15,19,22,26,28,31,34,40,47H,1,16-18,20-21,23-25H2,2-10H3,(H,44,50)/t28-,31+,34-,40?/m0/s1.

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

[4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 790.04 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 167578541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).