(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride

C28H33ClN6O3S — CID 70046741

About (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride (PubChem CID 70046741) has the molecular formula C28H33ClN6O3S and a molecular weight of 569.13 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride
• PubChem CID: 70046741
• Molecular Formula: C28H33ClN6O3S
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.20
• IUPAC Name: (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2cccc3ccccc23)C1
• InChI: InChI=1S/C28H32N6O3S.ClH/c29-28(30)34-14-6-7-19(18-34)16-32-27(35)25(15-21-17-31-24-12-4-3-10-22(21)24)33-38(36,37)26-13-5-9-20-8-1-2-11-23(20)26;/h1-5,8-13,17,19,25,31,33H,6-7,14-16,18H2,(H3,29,30)(H,32,35);1H/t19?,25-;/m1./s1
• InChIKey: GOSHQUCJNMKKCX-SOCOPEQHSA-N
• XLogP: 3.35
• TPSA: 144.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride?

The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride (CID 70046741) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride.

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

The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2cccc3ccccc23)C1.

What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride?

The InChIKey is GOSHQUCJNMKKCX-SOCOPEQHSA-N. The full InChI is InChI=1S/C28H32N6O3S.ClH/c29-28(30)34-14-6-7-19(18-34)16-32-27(35)25(15-21-17-31-24-12-4-3-10-22(21)24)33-38(36,37)26-13-5-9-20-8-1-2-11-23(20)26;/h1-5,8-13,17,19,25,31,33H,6-7,14-16,18H2,(H3,29,30)(H,32,35);1H/t19?,25-;/m1./s1.

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

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride has a molecular weight of 569.13 g/mol, XLogP of 3.35, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride is sourced from PubChem (CID 70046741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).