3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid

C44H58F2N6O10S — CID 175112893

About 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid (PubChem CID 175112893) has the molecular formula C44H58F2N6O10S and a molecular weight of 901.04 g/mol. Its IUPAC name is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid
• PubChem CID: 175112893
• Molecular Formula: C44H58F2N6O10S
• Molecular Weight: 901.04 g/mol
• Exact Mass: 900.39
• IUPAC Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)O)C(=O)CSCCOCCOCCOCCOCCC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C44H58F2N6O10S/c1-44(2,3)41(42-49-36(34-28-33(45)10-11-35(34)46)30-50(42)29-32-8-5-4-6-9-32)52(17-7-15-48-43(57)58)40(56)31-63-27-26-62-25-24-61-23-22-60-21-20-59-19-14-37(53)47-16-18-51-38(54)12-13-39(51)55/h4-6,8-13,28,30,41,48H,7,14-27,29,31H2,1-3H3,(H,47,53)(H,57,58)
• InChIKey: KLRJLXVRHUKDLU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 190.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.04
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid?

The IUPAC name of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid (CID 175112893) is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid.

What is the SMILES notation for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid?

The canonical SMILES for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)O)C(=O)CSCCOCCOCCOCCOCCC(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid?

The InChIKey is KLRJLXVRHUKDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F2N6O10S/c1-44(2,3)41(42-49-36(34-28-33(45)10-11-35(34)46)30-50(42)29-32-8-5-4-6-9-32)52(17-7-15-48-43(57)58)40(56)31-63-27-26-62-25-24-61-23-22-60-21-20-59-19-14-37(53)47-16-18-51-38(54)12-13-39(51)55/h4-6,8-13,28,30,41,48H,7,14-27,29,31H2,1-3H3,(H,47,53)(H,57,58).

What are the key properties of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid?

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid has a molecular weight of 901.04 g/mol, XLogP of 4.68, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-[2-[2-[2-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]propylcarbamic acid is sourced from PubChem (CID 175112893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).