5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

C35H41F6N5O6 — CID 123628410

About 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (PubChem CID 123628410) has the molecular formula C35H41F6N5O6 and a molecular weight of 741.73 g/mol. Its IUPAC name is 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
• PubChem CID: 123628410
• Molecular Formula: C35H41F6N5O6
• Molecular Weight: 741.73 g/mol
• Exact Mass: 741.30
• IUPAC Name: 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C35H41F6N5O6/c1-18(42-5)27(47)45-26(32(2,3)4)29(49)46-17-21-15-22(43-30(50)33(36,37)35(40,41)34(38,39)31(51)52)14-13-20(21)16-25(46)28(48)44-24-12-8-10-19-9-6-7-11-23(19)24/h6-7,9,11,13-15,18,24-26,42H,8,10,12,16-17H2,1-5H3,(H,43,50)(H,44,48)(H,45,47)(H,51,52)
• InChIKey: BZZCRCLZPTTYBQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.73
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?

The IUPAC name of 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (CID 123628410) is 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is CNC(C)C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?

The InChIKey is BZZCRCLZPTTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F6N5O6/c1-18(42-5)27(47)45-26(32(2,3)4)29(49)46-17-21-15-22(43-30(50)33(36,37)35(40,41)34(38,39)31(51)52)14-13-20(21)16-25(46)28(48)44-24-12-8-10-19-9-6-7-11-23(19)24/h6-7,9,11,13-15,18,24-26,42H,8,10,12,16-17H2,1-5H3,(H,43,50)(H,44,48)(H,45,47)(H,51,52).

What are the key properties of 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?

5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid has a molecular weight of 741.73 g/mol, XLogP of 4.20, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is sourced from PubChem (CID 123628410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).