benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate

C30H31N7O8S — CID 70094561

About benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate

benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate (PubChem CID 70094561) has the molecular formula C30H31N7O8S and a molecular weight of 649.69 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate
• PubChem CID: 70094561
• Molecular Formula: C30H31N7O8S
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.20
• IUPAC Name: benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate
• SMILES: C[C@]1(c2ccc(C=NN)cc2)NC(=O)N(CC(=O)N[C@@H](CS(=O)(=O)NC(=O)Nc2ccccc2)C(=O)OCc2ccccc2)C1=O
• InChI: InChI=1S/C30H31N7O8S/c1-30(22-14-12-20(13-15-22)16-32-31)27(40)37(29(42)35-30)17-25(38)34-24(26(39)45-18-21-8-4-2-5-9-21)19-46(43,44)36-28(41)33-23-10-6-3-7-11-23/h2-16,24H,17-19,31H2,1H3,(H,34,38)(H,35,42)(H2,33,36,41)/t24-,30+/m0/s1
• InChIKey: XRWYUGNKCGLFTM-QABMSTFYSA-N
• XLogP: 1.13
• TPSA: 218.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate?

The IUPAC name of benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate (CID 70094561) is benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate.

What is the SMILES notation for benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate?

The canonical SMILES for benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate is C[C@]1(c2ccc(C=NN)cc2)NC(=O)N(CC(=O)N[C@@H](CS(=O)(=O)NC(=O)Nc2ccccc2)C(=O)OCc2ccccc2)C1=O.

What is the InChIKey of benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate?

The InChIKey is XRWYUGNKCGLFTM-QABMSTFYSA-N. The full InChI is InChI=1S/C30H31N7O8S/c1-30(22-14-12-20(13-15-22)16-32-31)27(40)37(29(42)35-30)17-25(38)34-24(26(39)45-18-21-8-4-2-5-9-21)19-46(43,44)36-28(41)33-23-10-6-3-7-11-23/h2-16,24H,17-19,31H2,1H3,(H,34,38)(H,35,42)(H2,33,36,41)/t24-,30+/m0/s1.

What are the key properties of benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate?

benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate has a molecular weight of 649.69 g/mol, XLogP of 1.13, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(phenylcarbamoylsulfamoyl)propanoate is sourced from PubChem (CID 70094561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).