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

C47H62F2N6O9S — CID 137440153

About 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate (PubChem CID 137440153) has the molecular formula C47H62F2N6O9S and a molecular weight of 925.11 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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate
• PubChem CID: 137440153
• Molecular Formula: C47H62F2N6O9S
• Molecular Weight: 925.11 g/mol
• Exact Mass: 924.43
• IUPAC Name: 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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)NCCOCCOCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C47H62F2N6O9S/c1-47(2,3)45(39-29-35(37-30-36(48)14-15-38(37)49)32-53(39)31-34-11-6-4-7-12-34)55(22-10-23-64-46(50)61)44(60)33-65-28-18-41(57)52-20-25-63-27-26-62-24-19-51-40(56)13-8-5-9-21-54-42(58)16-17-43(54)59/h4,6-7,11-12,14-17,29-30,32,45H,5,8-10,13,18-28,31,33H2,1-3H3,(H2,50,61)(H,51,56)(H,52,57)
• InChIKey: KBNDULNLTXKZIW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 191.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.11
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate (CID 137440153) is 3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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)NCCOCCOCCNC(=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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate?

The InChIKey is KBNDULNLTXKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62F2N6O9S/c1-47(2,3)45(39-29-35(37-30-36(48)14-15-38(37)49)32-53(39)31-34-11-6-4-7-12-34)55(22-10-23-64-46(50)61)44(60)33-65-28-18-41(57)52-20-25-63-27-26-62-24-19-51-40(56)13-8-5-9-21-54-42(58)16-17-43(54)59/h4,6-7,11-12,14-17,29-30,32,45H,5,8-10,13,18-28,31,33H2,1-3H3,(H2,50,61)(H,51,56)(H,52,57).

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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate has a molecular weight of 925.11 g/mol, XLogP of 5.76, 29 rotatable bonds, 3 hydrogen bond donors, and 11 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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]sulfanylacetyl]amino]propyl carbamate is sourced from PubChem (CID 137440153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).