5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C30H35N5O7 — CID 142146249

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 142146249) has the molecular formula C30H35N5O7 and a molecular weight of 577.64 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 142146249
• Molecular Formula: C30H35N5O7
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.25
• IUPAC Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(-c2ncno2)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN1CCc2ccccc2C1)C(C)C
• InChI: InChI=1S/C30H35N5O7/c1-18(2)28(34-26(37)13-22-12-20(8-9-25(22)41-3)30-31-17-32-42-30)29(40)33-23(14-27(38)39)24(36)16-35-11-10-19-6-4-5-7-21(19)15-35/h4-9,12,17-18,23,28H,10-11,13-16H2,1-3H3,(H,33,40)(H,34,37)(H,38,39)
• InChIKey: AJHDGBOAHYPCNW-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 163.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 142146249) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(-c2ncno2)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN1CCc2ccccc2C1)C(C)C.

What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is AJHDGBOAHYPCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-18(2)28(34-26(37)13-22-12-20(8-9-25(22)41-3)30-31-17-32-42-30)29(40)33-23(14-27(38)39)24(36)16-35-11-10-19-6-4-5-7-21(19)15-35/h4-9,12,17-18,23,28H,10-11,13-16H2,1-3H3,(H,33,40)(H,34,37)(H,38,39).

What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 577.64 g/mol, XLogP of 2.02, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-[[2-[2-methoxy-5-(1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 142146249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).