tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate

C33H48N2O12 — CID 134560241

About tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate

tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate (PubChem CID 134560241) has the molecular formula C33H48N2O12 and a molecular weight of 664.75 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate
• PubChem CID: 134560241
• Molecular Formula: C33H48N2O12
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.32
• IUPAC Name: tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN(C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O)C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O
• InChI: InChI=1S/C33H48N2O12/c1-33(2,3)47-32(42)34-14-15-35(16-22(36)26(40)28-24(38)18-43-30(45-28)20-10-6-4-7-11-20)17-23(37)27(41)29-25(39)19-44-31(46-29)21-12-8-5-9-13-21/h4-13,22-31,36-41H,14-19H2,1-3H3,(H,34,42)/t22-,23-,24+,25+,26+,27+,28+,29+,30?,31?/m0/s1
• InChIKey: ZWDQCKSIZWHGIO-KFWFLNGKSA-N
• XLogP: 0.21
• TPSA: 199.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate (CID 134560241) is tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O)C[C@H](O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O.

What is the InChIKey of tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate?

The InChIKey is ZWDQCKSIZWHGIO-KFWFLNGKSA-N. The full InChI is InChI=1S/C33H48N2O12/c1-33(2,3)47-32(42)34-14-15-35(16-22(36)26(40)28-24(38)18-43-30(45-28)20-10-6-4-7-11-20)17-23(37)27(41)29-25(39)19-44-31(46-29)21-12-8-5-9-13-21/h4-13,22-31,36-41H,14-19H2,1-3H3,(H,34,42)/t22-,23-,24+,25+,26+,27+,28+,29+,30?,31?/m0/s1.

What are the key properties of tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate?

tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate has a molecular weight of 664.75 g/mol, XLogP of 0.21, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate is sourced from PubChem (CID 134560241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).