tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C30H38Cl2N4O5S — CID 90736687

About tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 90736687) has the molecular formula C30H38Cl2N4O5S and a molecular weight of 637.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 90736687
• Molecular Formula: C30H38Cl2N4O5S
• Molecular Weight: 637.63 g/mol
• Exact Mass: 636.19
• IUPAC Name: tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• SMILES: CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCCN(C1CC1)S(=O)(=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C30H38Cl2N4O5S/c1-30(2,3)41-29(38)35-19-17-33-28(35)22-13-11-21(12-14-22)20-34(4)26(37)10-5-6-18-36(23-15-16-23)42(39,40)25-9-7-8-24(31)27(25)32/h7-9,11-14,23H,5-6,10,15-20H2,1-4H3
• InChIKey: ZMRNISNSIDZDPA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 99.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 90736687) is tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCCN(C1CC1)S(=O)(=O)c1cccc(Cl)c1Cl.

What is the InChIKey of tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is ZMRNISNSIDZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O5S/c1-30(2,3)41-29(38)35-19-17-33-28(35)22-13-11-21(12-14-22)20-34(4)26(37)10-5-6-18-36(23-15-16-23)42(39,40)25-9-7-8-24(31)27(25)32/h7-9,11-14,23H,5-6,10,15-20H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 637.63 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 90736687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).