(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C29H50N2O6Si2 — CID 175571557

About (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 175571557) has the molecular formula C29H50N2O6Si2 and a molecular weight of 578.90 g/mol. Its IUPAC name is (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 175571557
• Molecular Formula: C29H50N2O6Si2
• Molecular Weight: 578.90 g/mol
• Exact Mass: 578.32
• IUPAC Name: (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COc1cc2c(cc1O[Si](C(C)C)(C(C)C)C(C)C)N(C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C29H50N2O6Si2/c1-18(2)39(19(3)4,20(5)6)36-25-17-23-21(16-24(25)35-10)26(32)30-15-13-14-22(30)27(31(23)28(33)34)37-38(11,12)29(7,8)9/h16-20,22,27H,13-15H2,1-12H3,(H,33,34)/t22-,27?/m0/s1
• InChIKey: BJOFVIUHXVWQSS-YMQLSTQVSA-N
• XLogP: 7.70
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.90
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 175571557) is (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COc1cc2c(cc1O[Si](C(C)C)(C(C)C)C(C)C)N(C(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is BJOFVIUHXVWQSS-YMQLSTQVSA-N. The full InChI is InChI=1S/C29H50N2O6Si2/c1-18(2)39(19(3)4,20(5)6)36-25-17-23-21(16-24(25)35-10)26(32)30-15-13-14-22(30)27(31(23)28(33)34)37-38(11,12)29(7,8)9/h16-20,22,27H,13-15H2,1-12H3,(H,33,34)/t22-,27?/m0/s1.

What are the key properties of (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 578.90 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 175571557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).