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

C41H53N3O6 — CID 70057317

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

tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate (PubChem CID 70057317) has the molecular formula C41H53N3O6 and a molecular weight of 683.89 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate
• PubChem CID: 70057317
• Molecular Formula: C41H53N3O6
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.39
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](CC=Cc1ccc(OCCN2CCOCC2)cc1)(C(N)=O)[C@H]1CCc2ccccc21
• InChI: InChI=1S/C41H53N3O6/c1-40(2,3)50-39(47)43-36(28-31-10-5-4-6-11-31)37(45)29-41(38(42)46,35-20-17-32-13-7-8-14-34(32)35)21-9-12-30-15-18-33(19-16-30)49-27-24-44-22-25-48-26-23-44/h4-16,18-19,35-37,45H,17,20-29H2,1-3H3,(H2,42,46)(H,43,47)/t35-,36-,37-,41+/m0/s1
• InChIKey: ZWJUOROIPMBAIA-CGLUTDGESA-N
• XLogP: 5.89
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate (CID 70057317) is tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](CC=Cc1ccc(OCCN2CCOCC2)cc1)(C(N)=O)[C@H]1CCc2ccccc21.

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

The InChIKey is ZWJUOROIPMBAIA-CGLUTDGESA-N. The full InChI is InChI=1S/C41H53N3O6/c1-40(2,3)50-39(47)43-36(28-31-10-5-4-6-11-31)37(45)29-41(38(42)46,35-20-17-32-13-7-8-14-34(32)35)21-9-12-30-15-18-33(19-16-30)49-27-24-44-22-25-48-26-23-44/h4-16,18-19,35-37,45H,17,20-29H2,1-3H3,(H2,42,46)(H,43,47)/t35-,36-,37-,41+/m0/s1.

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

tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate has a molecular weight of 683.89 g/mol, XLogP of 5.89, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-5-carbamoyl-5-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-8-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 70057317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).