[(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium

C27H35N2O7+ — CID 24848376

About [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium

[(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium (PubChem CID 24848376) has the molecular formula C27H35N2O7+ and a molecular weight of 499.58 g/mol. Its IUPAC name is [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium
• PubChem CID: 24848376
• Molecular Formula: C27H35N2O7+
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.24
• IUPAC Name: [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
• InChI: InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p+1/t17-,21-,22-/m0/s1
• InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-O
• XLogP: 1.56
• TPSA: 118.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium?

The IUPAC name of [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium (CID 24848376) is [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium is CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.

What is the InChIKey of [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium?

The InChIKey is UWWDHYUMIORJTA-HSQYWUDLSA-O. The full InChI is InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p+1/t17-,21-,22-/m0/s1.

What are the key properties of [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium?

[(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium has a molecular weight of 499.58 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3S)-3-carboxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium is sourced from PubChem (CID 24848376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).