tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate

C40H58N4O8 — CID 175188926

About tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 175188926) has the molecular formula C40H58N4O8 and a molecular weight of 722.92 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 175188926
• Molecular Formula: C40H58N4O8
• Molecular Weight: 722.92 g/mol
• Exact Mass: 722.43
• IUPAC Name: tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCNC(=O)OC(C)(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C40H58N4O8/c1-8-34(45)43-35(39(2,3)4)37(47)44-26-29-24-30(51-23-22-50-21-20-49-19-18-41-38(48)52-40(5,6)7)17-16-28(29)25-33(44)36(46)42-32-15-11-13-27-12-9-10-14-31(27)32/h9-10,12,14,16-17,24,32-33,35H,8,11,13,15,18-23,25-26H2,1-7H3,(H,41,48)(H,42,46)(H,43,45)/t32-,33+,35-/m1/s1
• InChIKey: GWPLYUFKVFJQHE-RDUMUFLSSA-N
• XLogP: 5.01
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate (CID 175188926) is tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate is CCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCNC(=O)OC(C)(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is GWPLYUFKVFJQHE-RDUMUFLSSA-N. The full InChI is InChI=1S/C40H58N4O8/c1-8-34(45)43-35(39(2,3)4)37(47)44-26-29-24-30(51-23-22-50-21-20-49-19-18-41-38(48)52-40(5,6)7)17-16-28(29)25-33(44)36(46)42-32-15-11-13-27-12-9-10-14-31(27)32/h9-10,12,14,16-17,24,32-33,35H,8,11,13,15,18-23,25-26H2,1-7H3,(H,41,48)(H,42,46)(H,43,45)/t32-,33+,35-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 722.92 g/mol, XLogP of 5.01, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 175188926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).