[1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate

C30H34N4O6S — CID 67901467

About [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate

[1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate (PubChem CID 67901467) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate
• PubChem CID: 67901467
• Molecular Formula: C30H34N4O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate
• SMILES: [H]/N=C(\N)c1cccc(C[C@](N)(C(=O)N2CCC(OC(=O)O)C3CCCCC32)S(=O)(=O)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C30H34N4O6S/c31-27(32)22-9-5-6-19(16-22)18-30(33,41(38,39)23-13-12-20-7-1-2-8-21(20)17-23)28(35)34-15-14-26(40-29(36)37)24-10-3-4-11-25(24)34/h1-2,5-9,12-13,16-17,24-26H,3-4,10-11,14-15,18,33H2,(H3,31,32)(H,36,37)/t24?,25?,26?,30-/m1/s1
• InChIKey: RYDKFVLWGFLWKP-NPEWAYGDSA-N
• XLogP: 3.65
• TPSA: 176.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate?

The IUPAC name of [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate (CID 67901467) is [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate.

What is the SMILES notation for [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate?

The canonical SMILES for [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate is [H]/N=C(\N)c1cccc(C[C@](N)(C(=O)N2CCC(OC(=O)O)C3CCCCC32)S(=O)(=O)c2ccc3ccccc3c2)c1.

What is the InChIKey of [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate?

The InChIKey is RYDKFVLWGFLWKP-NPEWAYGDSA-N. The full InChI is InChI=1S/C30H34N4O6S/c31-27(32)22-9-5-6-19(16-22)18-30(33,41(38,39)23-13-12-20-7-1-2-8-21(20)17-23)28(35)34-15-14-26(40-29(36)37)24-10-3-4-11-25(24)34/h1-2,5-9,12-13,16-17,24-26H,3-4,10-11,14-15,18,33H2,(H3,31,32)(H,36,37)/t24?,25?,26?,30-/m1/s1.

What are the key properties of [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate?

[1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate has a molecular weight of 578.69 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2-amino-3-(3-carbamimidoylphenyl)-2-naphthalen-2-ylsulfonylpropanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] hydrogen carbonate is sourced from PubChem (CID 67901467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).