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

C37H54N2O12 — CID 142755301

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

tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate (PubChem CID 142755301) has the molecular formula C37H54N2O12 and a molecular weight of 718.84 g/mol. Its IUPAC name is tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate
• PubChem CID: 142755301
• Molecular Formula: C37H54N2O12
• Molecular Weight: 718.84 g/mol
• Exact Mass: 718.37
• IUPAC Name: tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(N(C[C@H](O)[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)CC1
• InChI: InChI=1S/C37H54N2O12/c1-37(2,3)51-36(46)38-24-14-16-25(17-15-24)39(18-26(40)30(44)32-28(42)20-47-34(49-32)22-10-6-4-7-11-22)19-27(41)31(45)33-29(43)21-48-35(50-33)23-12-8-5-9-13-23/h4-13,24-35,40-45H,14-21H2,1-3H3,(H,38,46)/t24?,25?,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+/m0/s1
• InChIKey: DYUUNLGRRBWVTE-GCNKTNCJSA-N
• XLogP: 1.52
• TPSA: 199.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.84
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate (CID 142755301) is tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(C[C@H](O)[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)C[C@H](O)[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O)CC1.

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

The InChIKey is DYUUNLGRRBWVTE-GCNKTNCJSA-N. The full InChI is InChI=1S/C37H54N2O12/c1-37(2,3)51-36(46)38-24-14-16-25(17-15-24)39(18-26(40)30(44)32-28(42)20-47-34(49-32)22-10-6-4-7-11-22)19-27(41)31(45)33-29(43)21-48-35(50-33)23-12-8-5-9-13-23/h4-13,24-35,40-45H,14-21H2,1-3H3,(H,38,46)/t24?,25?,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+/m0/s1.

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

tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate has a molecular weight of 718.84 g/mol, XLogP of 1.52, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 142755301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).