tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C36H58N2O8SSi — CID 21356827

About tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 21356827) has the molecular formula C36H58N2O8SSi and a molecular weight of 707.02 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 21356827
• Molecular Formula: C36H58N2O8SSi
• Molecular Weight: 707.02 g/mol
• Exact Mass: 706.37
• IUPAC Name: tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCO[Si](C)(C)C(C)(C)C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H58N2O8SSi/c1-34(2,3)46-33(40)37-29(22-27-16-12-11-13-17-27)30(39)24-38(47(41,42)28-18-19-31-32(23-28)44-26-43-31)25-36(7,8)20-14-15-21-45-48(9,10)35(4,5)6/h11-13,16-19,23,29-30,39H,14-15,20-22,24-26H2,1-10H3,(H,37,40)/t29-,30+/m0/s1
• InChIKey: CMTVWYIBDVOART-XZWHSSHBSA-N
• XLogP: 7.12
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.02
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 21356827) is tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCO[Si](C)(C)C(C)(C)C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is CMTVWYIBDVOART-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H58N2O8SSi/c1-34(2,3)46-33(40)37-29(22-27-16-12-11-13-17-27)30(39)24-38(47(41,42)28-18-19-31-32(23-28)44-26-43-31)25-36(7,8)20-14-15-21-45-48(9,10)35(4,5)6/h11-13,16-19,23,29-30,39H,14-15,20-22,24-26H2,1-10H3,(H,37,40)/t29-,30+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 707.02 g/mol, XLogP of 7.12, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 21356827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).