3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide

C51H69F2N9O10S — CID 163531809

About 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide

3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide (PubChem CID 163531809) has the molecular formula C51H69F2N9O10S and a molecular weight of 1038.23 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide
• PubChem CID: 163531809
• Molecular Formula: C51H69F2N9O10S
• Molecular Weight: 1038.23 g/mol
• Exact Mass: 1037.49
• IUPAC Name: 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC(CN)CSC1CC(=O)N(CCC(=O)NCCCOCCNCCOCCCNC(=O)CCN2C(=O)C=CC2=O)C1=O)C(=O)CO
• InChI: InChI=1S/C51H69F2N9O10S/c1-51(2,3)48(49-58-40(38-27-37(52)11-12-39(38)53)32-59(49)30-35-9-5-4-6-10-35)62(47(69)33-63)31-36(29-54)34-73-41-28-46(68)61(50(41)70)22-16-43(65)57-18-8-24-72-26-20-55-19-25-71-23-7-17-56-42(64)15-21-60-44(66)13-14-45(60)67/h4-6,9-14,27,32,36,41,48,55,63H,7-8,15-26,28-31,33-34,54H2,1-3H3,(H,56,64)(H,57,65)/t36?,41?,48-/m0/s1
• InChIKey: DTPWYJGENSQJCR-AVCOLYRTSA-N
• XLogP: 2.56
• TPSA: 247.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.23
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide?

The IUPAC name of 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide (CID 163531809) is 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide.

What is the SMILES notation for 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide?

The canonical SMILES for 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC(CN)CSC1CC(=O)N(CCC(=O)NCCCOCCNCCOCCCNC(=O)CCN2C(=O)C=CC2=O)C1=O)C(=O)CO.

What is the InChIKey of 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide?

The InChIKey is DTPWYJGENSQJCR-AVCOLYRTSA-N. The full InChI is InChI=1S/C51H69F2N9O10S/c1-51(2,3)48(49-58-40(38-27-37(52)11-12-39(38)53)32-59(49)30-35-9-5-4-6-10-35)62(47(69)33-63)31-36(29-54)34-73-41-28-46(68)61(50(41)70)22-16-43(65)57-18-8-24-72-26-20-55-19-25-71-23-7-17-56-42(64)15-21-60-44(66)13-14-45(60)67/h4-6,9-14,27,32,36,41,48,55,63H,7-8,15-26,28-31,33-34,54H2,1-3H3,(H,56,64)(H,57,65)/t36?,41?,48-/m0/s1.

What are the key properties of 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide?

3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide has a molecular weight of 1038.23 g/mol, XLogP of 2.56, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(aminomethyl)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethylamino]ethoxy]propyl]propanamide is sourced from PubChem (CID 163531809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).