1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride

C30H35ClN4O5S — CID 67736492

About 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride

1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 67736492) has the molecular formula C30H35ClN4O5S and a molecular weight of 599.15 g/mol. Its IUPAC name is 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 67736492
• Molecular Formula: C30H35ClN4O5S
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.20
• IUPAC Name: 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)C2NC(C(=O)O)CC3CCCCC32)c1
• InChI: InChI=1S/C30H34N4O5S.ClH/c31-29(32)22-10-5-6-18(14-22)15-25(34-40(38,39)23-13-12-19-7-1-2-8-20(19)16-23)28(35)27-24-11-4-3-9-21(24)17-26(33-27)30(36)37;/h1-2,5-8,10,12-14,16,21,24-27,33-34H,3-4,9,11,15,17H2,(H3,31,32)(H,36,37);1H/t21?,24?,25-,26?,27?;/m0./s1
• InChIKey: WBFJKYKFIZDRED-ZUBPGTAASA-N
• XLogP: 3.63
• TPSA: 162.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 67736492) is 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)C2NC(C(=O)O)CC3CCCCC32)c1.

What is the InChIKey of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is WBFJKYKFIZDRED-ZUBPGTAASA-N. The full InChI is InChI=1S/C30H34N4O5S.ClH/c31-29(32)22-10-5-6-18(14-22)15-25(34-40(38,39)23-13-12-19-7-1-2-8-20(19)16-23)28(35)27-24-11-4-3-9-21(24)17-26(33-27)30(36)37;/h1-2,5-8,10,12-14,16,21,24-27,33-34H,3-4,9,11,15,17H2,(H3,31,32)(H,36,37);1H/t21?,24?,25-,26?,27?;/m0./s1.

What are the key properties of 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?

1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 599.15 g/mol, XLogP of 3.63, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67736492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).