ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate

C27H36N4O7S — CID 59895987

About ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate

ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate (PubChem CID 59895987) has the molecular formula C27H36N4O7S and a molecular weight of 560.67 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate
• PubChem CID: 59895987
• Molecular Formula: C27H36N4O7S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.23
• IUPAC Name: ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C27H36N4O7S/c1-26(2,3)37-22(32)15-14-21(25(34)38-27(4,5)6)31-39(35,36)20-9-7-8-18(16-20)24(33)30-19-12-10-17(11-13-19)23(28)29/h7-13,16,21,31H,14-15H2,1-6H3,(H3,28,29)(H,30,33)/t21-/m0/s1
• InChIKey: XRURHCCNDMGZMY-NRFANRHFSA-N
• XLogP: 3.33
• TPSA: 177.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate (CID 59895987) is ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate is [H]/N=C(\N)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate?

The InChIKey is XRURHCCNDMGZMY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N4O7S/c1-26(2,3)37-22(32)15-14-21(25(34)38-27(4,5)6)31-39(35,36)20-9-7-8-18(16-20)24(33)30-19-12-10-17(11-13-19)23(28)29/h7-13,16,21,31H,14-15H2,1-6H3,(H3,28,29)(H,30,33)/t21-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate?

ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate has a molecular weight of 560.67 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[3-[(4-carbamimidoylphenyl)carbamoyl]phenyl]sulfonylamino]pentanedioate is sourced from PubChem (CID 59895987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).