2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid

C38H53F3N8O10S — CID 123351653

About 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid

2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid (PubChem CID 123351653) has the molecular formula C38H53F3N8O10S and a molecular weight of 870.95 g/mol. Its IUPAC name is 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid
• PubChem CID: 123351653
• Molecular Formula: C38H53F3N8O10S
• Molecular Weight: 870.95 g/mol
• Exact Mass: 870.36
• IUPAC Name: 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid
• SMILES: CC(COC(=O)NCCOCCOCCn1c(O)cc(SCC(N)C(=O)O)c1O)NC(=O)N(CC1CNCC1F)C(c1ncc(-c2cc(F)ccc2F)[nH]1)C1CCOCC1
• InChI: InChI=1S/C38H53F3N8O10S/c1-22(20-59-38(55)44-6-10-57-12-13-58-11-7-48-32(50)15-31(35(48)51)60-21-29(42)36(52)53)46-37(54)49(19-24-16-43-17-28(24)41)33(23-4-8-56-9-5-23)34-45-18-30(47-34)26-14-25(39)2-3-27(26)40/h2-3,14-15,18,22-24,28-29,33,43,50-51H,4-13,16-17,19-21,42H2,1H3,(H,44,55)(H,45,47)(H,46,54)(H,52,53)
• InChIKey: ZNIWYCBBANAFSJ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 247.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.95
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

The IUPAC name of 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid (CID 123351653) is 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

The canonical SMILES for 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid is CC(COC(=O)NCCOCCOCCn1c(O)cc(SCC(N)C(=O)O)c1O)NC(=O)N(CC1CNCC1F)C(c1ncc(-c2cc(F)ccc2F)[nH]1)C1CCOCC1.

What is the InChIKey of 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

The InChIKey is ZNIWYCBBANAFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53F3N8O10S/c1-22(20-59-38(55)44-6-10-57-12-13-58-11-7-48-32(50)15-31(35(48)51)60-21-29(42)36(52)53)46-37(54)49(19-24-16-43-17-28(24)41)33(23-4-8-56-9-5-23)34-45-18-30(47-34)26-14-25(39)2-3-27(26)40/h2-3,14-15,18,22-24,28-29,33,43,50-51H,4-13,16-17,19-21,42H2,1H3,(H,44,55)(H,45,47)(H,46,54)(H,52,53).

What are the key properties of 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid has a molecular weight of 870.95 g/mol, XLogP of 2.96, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[2-[2-[2-[2-[[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propoxycarbonylamino]ethoxy]ethoxy]ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 123351653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).