3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid

C57H91FN6O11S — CID 122494796

About 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid

3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 122494796) has the molecular formula C57H91FN6O11S and a molecular weight of 1087.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 122494796
• Molecular Formula: C57H91FN6O11S
• Molecular Weight: 1087.45 g/mol
• Exact Mass: 1086.65
• IUPAC Name: 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CCC(C)[C@@H](C(CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SCCCC(C)C)C1=O)C(C)C
• InChI: InChI=1S/C57H91FN6O11S/c1-14-37(8)50(43(74-12)30-46(66)64-33-57(25-26-57)32-42(64)51(75-13)38(9)52(68)59-41(56(72)73)29-39-22-17-18-23-40(39)58)62(11)55(71)48(35(4)5)60-53(69)49(36(6)7)61(10)45(65)24-16-15-19-27-63-47(67)31-44(54(63)70)76-28-20-21-34(2)3/h17-18,22-23,34-38,41-44,48-51H,14-16,19-21,24-33H2,1-13H3,(H,59,68)(H,60,69)(H,72,73)/t37?,38-,41?,42+,43?,44?,48+,49+,50+,51-/m1/s1
• InChIKey: HYDFBSVKIFOKNB-MNGDVEMRSA-N
• XLogP: 6.73
• TPSA: 212.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.45
LogP ≤ 5	6.73
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-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid (CID 122494796) is 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid is CCC(C)[C@@H](C(CC(=O)N1CC2(CC2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SCCCC(C)C)C1=O)C(C)C.

What is the InChIKey of 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is HYDFBSVKIFOKNB-MNGDVEMRSA-N. The full InChI is InChI=1S/C57H91FN6O11S/c1-14-37(8)50(43(74-12)30-46(66)64-33-57(25-26-57)32-42(64)51(75-13)38(9)52(68)59-41(56(72)73)29-39-22-17-18-23-40(39)58)62(11)55(71)48(35(4)5)60-53(69)49(36(6)7)61(10)45(65)24-16-15-19-27-63-47(67)31-44(54(63)70)76-28-20-21-34(2)3/h17-18,22-23,34-38,41-44,48-51H,14-16,19-21,24-33H2,1-13H3,(H,59,68)(H,60,69)(H,72,73)/t37?,38-,41?,42+,43?,44?,48+,49+,50+,51-/m1/s1.

What are the key properties of 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid?

3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 1087.45 g/mol, XLogP of 6.73, 32 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(6S)-5-[(4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-[3-(4-methylpentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 122494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).