benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate

C23H30N6O6S — CID 26791358

About benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate

benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate (PubChem CID 26791358) has the molecular formula C23H30N6O6S and a molecular weight of 518.60 g/mol. Its IUPAC name is benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
• PubChem CID: 26791358
• Molecular Formula: C23H30N6O6S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.19
• IUPAC Name: benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](CCC/N=C(\N)NC(=O)OCc2ccccc2)C(=O)NCC(N)=O)cc1
• InChI: InChI=1S/C23H30N6O6S/c1-16-9-11-18(12-10-16)36(33,34)29-19(21(31)27-14-20(24)30)8-5-13-26-22(25)28-23(32)35-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,29H,5,8,13-15H2,1H3,(H2,24,30)(H,27,31)(H3,25,26,28,32)/t19-/m1/s1
• InChIKey: KUBJKFDFAUISHI-LJQANCHMSA-N
• XLogP: 0.26
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The IUPAC name of benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate (CID 26791358) is benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate is Cc1ccc(S(=O)(=O)N[C@H](CCC/N=C(\N)NC(=O)OCc2ccccc2)C(=O)NCC(N)=O)cc1.

What is the InChIKey of benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate?

The InChIKey is KUBJKFDFAUISHI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N6O6S/c1-16-9-11-18(12-10-16)36(33,34)29-19(21(31)27-14-20(24)30)8-5-13-26-22(25)28-23(32)35-15-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,29H,5,8,13-15H2,1H3,(H2,24,30)(H,27,31)(H3,25,26,28,32)/t19-/m1/s1.

What are the key properties of benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate?

benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate has a molecular weight of 518.60 g/mol, XLogP of 0.26, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate is sourced from PubChem (CID 26791358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).