(3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C26H27N3O6S — CID 11762947

About (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11762947) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 11762947
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@@H](N)Cc4ccccc4)ccc3C[C@@H]2C(=O)O)cc1
• InChI: InChI=1S/C26H27N3O6S/c1-35-21-9-11-22(12-10-21)36(33,34)29-16-19-14-20(8-7-18(19)15-24(29)26(31)32)28-25(30)23(27)13-17-5-3-2-4-6-17/h2-12,14,23-24H,13,15-16,27H2,1H3,(H,28,30)(H,31,32)/t23-,24+/m0/s1
• InChIKey: ITCXJEGLZYBFOW-BJKOFHAPSA-N
• XLogP: 2.40
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11762947) is (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@@H](N)Cc4ccccc4)ccc3C[C@@H]2C(=O)O)cc1.

What is the InChIKey of (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is ITCXJEGLZYBFOW-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-35-21-9-11-22(12-10-21)36(33,34)29-16-19-14-20(8-7-18(19)15-24(29)26(31)32)28-25(30)23(27)13-17-5-3-2-4-6-17/h2-12,14,23-24H,13,15-16,27H2,1H3,(H,28,30)(H,31,32)/t23-,24+/m0/s1.

What are the key properties of (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11762947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).