(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid

C24H30N2O5 — CID 8016653

About (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 8016653) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 8016653
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2
• InChI: InChI=1S/C24H30N2O5/c1-15(2)12-19(23(27)28)25-24(29)26-11-10-17-13-20(30-3)21(31-4)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-15,19,22H,10-12H2,1-4H3,(H,25,29)(H,27,28)/t19-,22-/m0/s1
• InChIKey: WSBGVLHRRFXMNO-UGKGYDQZSA-N
• XLogP: 3.86
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid (CID 8016653) is (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2.

What is the InChIKey of (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is WSBGVLHRRFXMNO-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)12-19(23(27)28)25-24(29)26-11-10-17-13-20(30-3)21(31-4)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-15,19,22H,10-12H2,1-4H3,(H,25,29)(H,27,28)/t19-,22-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 8016653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).