tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C53H65N5O10Si — CID 90247034

About tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 90247034) has the molecular formula C53H65N5O10Si and a molecular weight of 960.21 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 90247034
• Molecular Formula: C53H65N5O10Si
• Molecular Weight: 960.21 g/mol
• Exact Mass: 959.45
• IUPAC Name: tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1O)N(C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C53H65N5O10Si/c1-30(2)45(56-50(63)66-29-40-37-19-15-13-17-35(37)36-18-14-16-20-38(36)40)47(61)54-31(3)46(60)55-34-23-21-32(22-24-34)33-25-42-49(68-69(11,12)53(7,8)9)58(51(64)67-52(4,5)6)41-27-43(59)44(65-10)26-39(41)48(62)57(42)28-33/h13-24,26-28,30-31,40,42,45,49,59H,25,29H2,1-12H3,(H,54,61)(H,55,60)(H,56,63)/t31-,42-,45-,49-/m0/s1
• InChIKey: UBDASCWQIQPIQJ-DLOYDOPHSA-N
• XLogP: 9.77
• TPSA: 185.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.21
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 90247034) is tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1O)N(C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is UBDASCWQIQPIQJ-DLOYDOPHSA-N. The full InChI is InChI=1S/C53H65N5O10Si/c1-30(2)45(56-50(63)66-29-40-37-19-15-13-17-35(37)36-18-14-16-20-38(36)40)47(61)54-31(3)46(60)55-34-23-21-32(22-24-34)33-25-42-49(68-69(11,12)53(7,8)9)58(51(64)67-52(4,5)6)41-27-43(59)44(65-10)26-39(41)48(62)57(42)28-33/h13-24,26-28,30-31,40,42,45,49,59H,25,29H2,1-12H3,(H,54,61)(H,55,60)(H,56,63)/t31-,42-,45-,49-/m0/s1.

What are the key properties of tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 960.21 g/mol, XLogP of 9.77, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]-3-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 90247034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).