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

C31H37N5O7 — CID 59046148

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

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59046148) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 59046148
• Molecular Formula: C31H37N5O7
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.27
• IUPAC Name: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CN1CCc2ccccc2C1)C(C)C
• InChI: InChI=1S/C31H37N5O7/c1-18(2)29(34-27(38)14-23-13-21(9-10-26(23)42-4)31-32-19(3)35-43-31)30(41)33-24(15-28(39)40)25(37)17-36-12-11-20-7-5-6-8-22(20)16-36/h5-10,13,18,24,29H,11-12,14-17H2,1-4H3,(H,33,41)(H,34,38)(H,39,40)/t24?,29-/m0/s1
• InChIKey: IOGAAFDLPVUWTQ-PEFOLFAWSA-N
• XLogP: 2.32
• TPSA: 163.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.32
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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59046148) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is IOGAAFDLPVUWTQ-PEFOLFAWSA-N. The full InChI is InChI=1S/C31H37N5O7/c1-18(2)29(34-27(38)14-23-13-21(9-10-26(23)42-4)31-32-19(3)35-43-31)30(41)33-24(15-28(39)40)25(37)17-36-12-11-20-7-5-6-8-22(20)16-36/h5-10,13,18,24,29H,11-12,14-17H2,1-4H3,(H,33,41)(H,34,38)(H,39,40)/t24?,29-/m0/s1.

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

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 591.67 g/mol, XLogP of 2.32, 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-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59046148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).