(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride

C24H33ClN6O6S — CID 70049357

About (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride

(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride (PubChem CID 70049357) has the molecular formula C24H33ClN6O6S and a molecular weight of 569.08 g/mol. Its IUPAC name is (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride.

Molecular Properties

• Compound Name: (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride
• PubChem CID: 70049357
• Molecular Formula: C24H33ClN6O6S
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.19
• IUPAC Name: (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCOC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C24H32N6O6S.ClH/c25-24(26)30-9-12-36-19(16-30)15-27-22(31)14-21(23(32)29-7-10-35-11-8-29)28-37(33,34)20-6-5-17-3-1-2-4-18(17)13-20;/h1-6,13,19,21,28H,7-12,14-16H2,(H3,25,26)(H,27,31);1H/t19?,21-;/m0./s1
• InChIKey: MHSKWNRDRRSQQG-ANQAEFHNSA-N
• XLogP: -0.13
• TPSA: 167.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	-0.13
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 (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride?

The IUPAC name of (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride (CID 70049357) is (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride.

What is the SMILES notation for (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride?

The canonical SMILES for (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCOC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1.

What is the InChIKey of (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride?

The InChIKey is MHSKWNRDRRSQQG-ANQAEFHNSA-N. The full InChI is InChI=1S/C24H32N6O6S.ClH/c25-24(26)30-9-12-36-19(16-30)15-27-22(31)14-21(23(32)29-7-10-35-11-8-29)28-37(33,34)20-6-5-17-3-1-2-4-18(17)13-20;/h1-6,13,19,21,28H,7-12,14-16H2,(H3,25,26)(H,27,31);1H/t19?,21-;/m0./s1.

What are the key properties of (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride?

(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride has a molecular weight of 569.08 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 70049357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).