3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate

C51H70F2N6O11S — CID 137440138

About 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate (PubChem CID 137440138) has the molecular formula C51H70F2N6O11S and a molecular weight of 1013.21 g/mol. Its IUPAC name is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate.

Molecular Properties

• Compound Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate
• PubChem CID: 137440138
• Molecular Formula: C51H70F2N6O11S
• Molecular Weight: 1013.21 g/mol
• Exact Mass: 1012.48
• IUPAC Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCOC(N)=O)C(=O)CSCCC(=O)NCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C51H70F2N6O11S/c1-51(2,3)49(43-33-39(41-34-40(52)14-15-42(41)53)36-57(43)35-38-11-6-4-7-12-38)59(22-10-23-70-50(54)65)48(64)37-71-32-18-45(61)56-20-25-67-27-29-69-31-30-68-28-26-66-24-19-55-44(60)13-8-5-9-21-58-46(62)16-17-47(58)63/h4,6-7,11-12,14-17,33-34,36,49H,5,8-10,13,18-32,35,37H2,1-3H3,(H2,54,65)(H,55,60)(H,56,61)
• InChIKey: IAMRSILALZYUSZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 210.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.21
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate?

The IUPAC name of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate (CID 137440138) is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate.

What is the SMILES notation for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate?

The canonical SMILES for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCOC(N)=O)C(=O)CSCCC(=O)NCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate?

The InChIKey is IAMRSILALZYUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70F2N6O11S/c1-51(2,3)49(43-33-39(41-34-40(52)14-15-42(41)53)36-57(43)35-38-11-6-4-7-12-38)59(22-10-23-70-50(54)65)48(64)37-71-32-18-45(61)56-20-25-67-27-29-69-31-30-68-28-26-66-24-19-55-44(60)13-8-5-9-21-58-46(62)16-17-47(58)63/h4,6-7,11-12,14-17,33-34,36,49H,5,8-10,13,18-32,35,37H2,1-3H3,(H2,54,65)(H,55,60)(H,56,61).

What are the key properties of 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate?

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate has a molecular weight of 1013.21 g/mol, XLogP of 5.79, 35 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate is sourced from PubChem (CID 137440138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).