[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C46H65N3O10Si — CID 165073614

About [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 165073614) has the molecular formula C46H65N3O10Si and a molecular weight of 848.12 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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 165073614
• Molecular Formula: C46H65N3O10Si
• Molecular Weight: 848.12 g/mol
• Exact Mass: 847.44
• IUPAC Name: [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C46H65N3O10Si/c1-12-19-57-41(51)22-34(27(2)3)42(52)47-31(10)38(50)20-32-13-15-33(16-14-32)25-58-45(55)49-36-23-40(59-60(28(4)5,29(6)7)30(8)9)39(56-11)21-35(36)43(53)48-26-46(17-18-46)24-37(48)44(49)54/h12-16,21,23,27-31,34,37,44,54H,1,17-20,22,24-26H2,2-11H3,(H,47,52)/t31-,34-,37-,44-/m0/s1
• InChIKey: KZXWPUBKZXBXEC-PHWFHEFZSA-N
• XLogP: 7.73
• TPSA: 161.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.12
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 165073614) is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3[C@@H]2O)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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is KZXWPUBKZXBXEC-PHWFHEFZSA-N. The full InChI is InChI=1S/C46H65N3O10Si/c1-12-19-57-41(51)22-34(27(2)3)42(52)47-31(10)38(50)20-32-13-15-33(16-14-32)25-58-45(55)49-36-23-40(59-60(28(4)5,29(6)7)30(8)9)39(56-11)21-35(36)43(53)48-26-46(17-18-46)24-37(48)44(49)54/h12-16,21,23,27-31,34,37,44,54H,1,17-20,22,24-26H2,2-11H3,(H,47,52)/t31-,34-,37-,44-/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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 848.12 g/mol, XLogP of 7.73, 18 rotatable bonds, 2 hydrogen bond donors, and 10 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 (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 165073614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).