N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride

C28H33ClN6O4S — CID 19080956

About N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride

N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride (PubChem CID 19080956) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride
• PubChem CID: 19080956
• Molecular Formula: C28H33ClN6O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.20
• IUPAC Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCCC(CNC(=O)C(Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(O)ccc3c2)C1
• InChI: InChI=1S/C28H32N6O4S.ClH/c29-28(30)34-11-3-4-18(17-34)15-32-27(36)26(14-21-16-31-25-6-2-1-5-24(21)25)33-39(37,38)23-10-8-19-12-22(35)9-7-20(19)13-23;/h1-2,5-10,12-13,16,18,26,31,33,35H,3-4,11,14-15,17H2,(H3,29,30)(H,32,36);1H
• InChIKey: DRZDSYDUEFFYCW-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 164.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride?

The IUPAC name of N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride (CID 19080956) is N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride.

What is the SMILES notation for N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride?

The canonical SMILES for N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(CNC(=O)C(Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(O)ccc3c2)C1.

What is the InChIKey of N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride?

The InChIKey is DRZDSYDUEFFYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S.ClH/c29-28(30)34-11-3-4-18(17-34)15-32-27(36)26(14-21-16-31-25-6-2-1-5-24(21)25)33-39(37,38)23-10-8-19-12-22(35)9-7-20(19)13-23;/h1-2,5-10,12-13,16,18,26,31,33,35H,3-4,11,14-15,17H2,(H3,29,30)(H,32,36);1H.

What are the key properties of N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride?

N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride has a molecular weight of 585.13 g/mol, XLogP of 3.06, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 19080956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).