ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate

C31H35N3O5 — CID 100940814

About ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate

ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate (PubChem CID 100940814) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate
• PubChem CID: 100940814
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate
• SMILES: CCOC(=O)[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1C)c1ccccc1
• InChI: InChI=1S/C31H35N3O5/c1-3-39-31(38)26(21-9-5-4-6-10-21)18-33-29(36)28-17-23-11-7-8-12-24(23)19-34(28)30(37)27(32)16-22-13-14-25(35)15-20(22)2/h4-15,26-28,35H,3,16-19,32H2,1-2H3,(H,33,36)/t26-,27-,28-/m0/s1
• InChIKey: GJUIISSVWDWMDO-KCHLEUMXSA-N
• XLogP: 2.99
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate?

The IUPAC name of ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate (CID 100940814) is ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate.

What is the SMILES notation for ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate?

The canonical SMILES for ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate is CCOC(=O)[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1C)c1ccccc1.

What is the InChIKey of ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate?

The InChIKey is GJUIISSVWDWMDO-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-3-39-31(38)26(21-9-5-4-6-10-21)18-33-29(36)28-17-23-11-7-8-12-24(23)19-34(28)30(37)27(32)16-22-13-14-25(35)15-20(22)2/h4-15,26-28,35H,3,16-19,32H2,1-2H3,(H,33,36)/t26-,27-,28-/m0/s1.

What are the key properties of ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate?

ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate has a molecular weight of 529.64 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 100940814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).