tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate

C37H50N4O4Si — CID 10258618

About tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 10258618) has the molecular formula C37H50N4O4Si and a molecular weight of 642.92 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 10258618
• Molecular Formula: C37H50N4O4Si
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.36
• IUPAC Name: tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H50N4O4Si/c1-36(2,3)44-35(43)40-30(25-26-17-11-9-12-18-26)31(45-46(7,8)37(4,5)6)23-24-32(42)41-33(27-19-13-10-14-20-27)34-38-28-21-15-16-22-29(28)39-34/h9-22,30-31,33H,23-25H2,1-8H3,(H,38,39)(H,40,43)(H,41,42)/t30-,31-,33?/m0/s1
• InChIKey: VVFLUAQTYYYWIW-KZNDPDLVSA-N
• XLogP: 8.08
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 10258618) is tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](CCC(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is VVFLUAQTYYYWIW-KZNDPDLVSA-N. The full InChI is InChI=1S/C37H50N4O4Si/c1-36(2,3)44-35(43)40-30(25-26-17-11-9-12-18-26)31(45-46(7,8)37(4,5)6)23-24-32(42)41-33(27-19-13-10-14-20-27)34-38-28-21-15-16-22-29(28)39-34/h9-22,30-31,33H,23-25H2,1-8H3,(H,38,39)(H,40,43)(H,41,42)/t30-,31-,33?/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 642.92 g/mol, XLogP of 8.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 10258618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).