2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid

C37H50F3N7O7S2 — CID 123598066

About 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid

2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid (PubChem CID 123598066) has the molecular formula C37H50F3N7O7S2 and a molecular weight of 825.98 g/mol. Its IUPAC name is 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid
• PubChem CID: 123598066
• Molecular Formula: C37H50F3N7O7S2
• Molecular Weight: 825.98 g/mol
• Exact Mass: 825.32
• IUPAC Name: 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid
• SMILES: NC(CSc1cc(O)n(CCCCCC(=O)NCCSCC(=O)N(CC2CNCC2F)C(c2ncc(-c3cc(F)ccc3F)[nH]2)C2CCOCC2)c1O)C(=O)O
• InChI: InChI=1S/C37H50F3N7O7S2/c38-24-5-6-26(39)25(14-24)29-18-44-35(45-29)34(22-7-11-54-12-8-22)47(19-23-16-42-17-27(23)40)33(50)21-55-13-9-43-31(48)4-2-1-3-10-46-32(49)15-30(36(46)51)56-20-28(41)37(52)53/h5-6,14-15,18,22-23,27-28,34,42,49,51H,1-4,7-13,16-17,19-21,41H2,(H,43,48)(H,44,45)(H,52,53)
• InChIKey: PPZYUIQJJUDWDL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 208.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.98
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

The IUPAC name of 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid (CID 123598066) is 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

The canonical SMILES for 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid is NC(CSc1cc(O)n(CCCCCC(=O)NCCSCC(=O)N(CC2CNCC2F)C(c2ncc(-c3cc(F)ccc3F)[nH]2)C2CCOCC2)c1O)C(=O)O.

What is the InChIKey of 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

The InChIKey is PPZYUIQJJUDWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F3N7O7S2/c38-24-5-6-26(39)25(14-24)29-18-44-35(45-29)34(22-7-11-54-12-8-22)47(19-23-16-42-17-27(23)40)33(50)21-55-13-9-43-31(48)4-2-1-3-10-46-32(49)15-30(36(46)51)56-20-28(41)37(52)53/h5-6,14-15,18,22-23,27-28,34,42,49,51H,1-4,7-13,16-17,19-21,41H2,(H,43,48)(H,44,45)(H,52,53).

What are the key properties of 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid?

2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid has a molecular weight of 825.98 g/mol, XLogP of 4.04, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[6-[2-[2-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethylamino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 123598066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).