tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate

C36H51N3O7SSi — CID 11549345

About tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate

tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate (PubChem CID 11549345) has the molecular formula C36H51N3O7SSi and a molecular weight of 697.97 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate
• PubChem CID: 11549345
• Molecular Formula: C36H51N3O7SSi
• Molecular Weight: 697.97 g/mol
• Exact Mass: 697.32
• IUPAC Name: tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate
• SMILES: C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc2ccccc2c1)N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C36H51N3O7SSi/c1-10-32(46-48(8,9)36(5,6)7)31(26-27-21-22-28-17-11-12-18-29(28)25-27)38(24-16-15-23-37-34(40)45-35(2,3)4)47(43,44)33-20-14-13-19-30(33)39(41)42/h10-14,17-22,25,31-32H,1,15-16,23-24,26H2,2-9H3,(H,37,40)/t31-,32-/m0/s1
• InChIKey: DLMXSUNOBLGRLW-ACHIHNKUSA-N
• XLogP: 8.23
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.97
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate (CID 11549345) is tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc2ccccc2c1)N(CCCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate?

The InChIKey is DLMXSUNOBLGRLW-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H51N3O7SSi/c1-10-32(46-48(8,9)36(5,6)7)31(26-27-21-22-28-17-11-12-18-29(28)25-27)38(24-16-15-23-37-34(40)45-35(2,3)4)47(43,44)33-20-14-13-19-30(33)39(41)42/h10-14,17-22,25,31-32H,1,15-16,23-24,26H2,2-9H3,(H,37,40)/t31-,32-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate?

tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate has a molecular weight of 697.97 g/mol, XLogP of 8.23, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate is sourced from PubChem (CID 11549345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).