tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C33H39N7O4 — CID 143630359

About tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 143630359) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 143630359
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCCN(C=O)Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(C(N)=O)[nH]1
• InChI: InChI=1S/C33H39N7O4/c1-5-16-39(20-41)19-27-37-28(29(38-27)30(34)42)24-14-10-22(11-15-24)21-8-12-23(13-9-21)25-18-35-31(36-25)26-7-6-17-40(26)32(43)44-33(2,3)4/h8-15,18,20,26H,5-7,16-17,19H2,1-4H3,(H2,34,42)(H,35,36)(H,37,38)/t26-/m0/s1
• InChIKey: DKGMCVDQKXRENJ-SANMLTNESA-N
• XLogP: 5.67
• TPSA: 150.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 143630359) is tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CCCN(C=O)Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(C(N)=O)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DKGMCVDQKXRENJ-SANMLTNESA-N. The full InChI is InChI=1S/C33H39N7O4/c1-5-16-39(20-41)19-27-37-28(29(38-27)30(34)42)24-14-10-22(11-15-24)21-8-12-23(13-9-21)25-18-35-31(36-25)26-7-6-17-40(26)32(43)44-33(2,3)4/h8-15,18,20,26H,5-7,16-17,19H2,1-4H3,(H2,34,42)(H,35,36)(H,37,38)/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[4-[5-carbamoyl-2-[[formyl(propyl)amino]methyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143630359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).