benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate

C38H48N6O6Si — CID 177421483

About benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate

benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate (PubChem CID 177421483) has the molecular formula C38H48N6O6Si and a molecular weight of 712.92 g/mol. Its IUPAC name is benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate
• PubChem CID: 177421483
• Molecular Formula: C38H48N6O6Si
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.34
• IUPAC Name: benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate
• SMILES: CC(N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H48N6O6Si/c1-26(41-42-39)34(40-36(46)48-25-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33)35(45)44-28(24-50-51(5,6)38(2,3)4)17-14-22-43(44)37(47)49-23-27-15-8-7-9-16-27/h7-13,15-16,18-21,26,28,33-34H,14,17,22-25H2,1-6H3,(H,40,46)/t26?,28-,34-/m0/s1
• InChIKey: GUXGABSOXFSIPK-YFIANVGPSA-N
• XLogP: 8.16
• TPSA: 146.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate?

The IUPAC name of benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate (CID 177421483) is benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate.

What is the SMILES notation for benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate?

The canonical SMILES for benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate is CC(N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate?

The InChIKey is GUXGABSOXFSIPK-YFIANVGPSA-N. The full InChI is InChI=1S/C38H48N6O6Si/c1-26(41-42-39)34(40-36(46)48-25-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33)35(45)44-28(24-50-51(5,6)38(2,3)4)17-14-22-43(44)37(47)49-23-27-15-8-7-9-16-27/h7-13,15-16,18-21,26,28,33-34H,14,17,22-25H2,1-6H3,(H,40,46)/t26?,28-,34-/m0/s1.

What are the key properties of benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate?

benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate has a molecular weight of 712.92 g/mol, XLogP of 8.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate is sourced from PubChem (CID 177421483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).