tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate

C39H51N3O6 — CID 70056685

About tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate (PubChem CID 70056685) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate
• PubChem CID: 70056685
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate
• SMILES: CN(C)CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](CC=Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
• InChI: InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(24-28-18-20-31(21-19-28)47-23-22-42(4)5)34(43)26-30(16-11-14-27-12-7-6-8-13-27)37(45)41-36-32-17-10-9-15-29(32)25-35(36)44/h6-15,17-21,30,33-36,43-44H,16,22-26H2,1-5H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
• InChIKey: JUINZGMXKFGMFT-AIIVFDHXSA-N
• XLogP: 5.31
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate (CID 70056685) is tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate is CN(C)CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](CC=Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate?

The InChIKey is JUINZGMXKFGMFT-AIIVFDHXSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(24-28-18-20-31(21-19-28)47-23-22-42(4)5)34(43)26-30(16-11-14-27-12-7-6-8-13-27)37(45)41-36-32-17-10-9-15-29(32)25-35(36)44/h6-15,17-21,30,33-36,43-44H,16,22-26H2,1-5H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate has a molecular weight of 657.85 g/mol, XLogP of 5.31, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 70056685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).