[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C40H55N5O10Si — CID 139666987

About [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 139666987) has the molecular formula C40H55N5O10Si and a molecular weight of 793.99 g/mol. Its IUPAC name is [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 139666987
• Molecular Formula: C40H55N5O10Si
• Molecular Weight: 793.99 g/mol
• Exact Mass: 793.37
• IUPAC Name: [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)C(=O)C(NC(=O)C(C)NNc1ccc(COC(=O)N2c3ccc(OC)cc3C(=O)N3C=C(C)C(O)[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C40H55N5O10Si/c1-12-19-53-38(50)34(47)31(23(2)3)41-35(48)25(5)42-43-27-15-13-26(14-16-27)22-54-39(51)45-30-18-17-28(52-9)20-29(30)36(49)44-21-24(4)33(46)32(44)37(45)55-56(10,11)40(6,7)8/h12-18,20-21,23,25,31-33,37,42-43,46H,1,19,22H2,2-11H3,(H,41,48)/t25?,31?,32-,33?,37-/m0/s1
• InChIKey: WXRVQRWXKRBVES-WHWOTQHXSA-N
• XLogP: 5.03
• TPSA: 185.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 139666987) is [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)C(=O)C(NC(=O)C(C)NNc1ccc(COC(=O)N2c3ccc(OC)cc3C(=O)N3C=C(C)C(O)[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is WXRVQRWXKRBVES-WHWOTQHXSA-N. The full InChI is InChI=1S/C40H55N5O10Si/c1-12-19-53-38(50)34(47)31(23(2)3)41-35(48)25(5)42-43-27-15-13-26(14-16-27)22-54-39(51)45-30-18-17-28(52-9)20-29(30)36(49)44-21-24(4)33(46)32(44)37(45)55-56(10,11)40(6,7)8/h12-18,20-21,23,25,31-33,37,42-43,46H,1,19,22H2,2-11H3,(H,41,48)/t25?,31?,32-,33?,37-/m0/s1.

What are the key properties of [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 793.99 g/mol, XLogP of 5.03, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 139666987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).