(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid

C39H64FN5O8 — CID 122494712

About (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid

(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 122494712) has the molecular formula C39H64FN5O8 and a molecular weight of 749.97 g/mol. Its IUPAC name is (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 122494712
• Molecular Formula: C39H64FN5O8
• Molecular Weight: 749.97 g/mol
• Exact Mass: 749.47
• IUPAC Name: (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)21-31(46)45-19-15-18-29(45)35(53-11)25(7)36(47)42-28(39(50)51)20-26-16-13-14-17-27(26)40/h13-14,16-17,22-25,28-30,32-35,41H,12,15,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/t24-,25+,28-,29-,30?,32-,33-,34?,35+/m0/s1
• InChIKey: UWYWPSVQGSBBGJ-LTBSHYGASA-N
• XLogP: 3.24
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.97
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid (CID 122494712) is (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid is CC[C@H](C)C(C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is UWYWPSVQGSBBGJ-LTBSHYGASA-N. The full InChI is InChI=1S/C39H64FN5O8/c1-12-24(6)34(44(9)38(49)33(23(4)5)43-37(48)32(41-8)22(2)3)30(52-10)21-31(46)45-19-15-18-29(45)35(53-11)25(7)36(47)42-28(39(50)51)20-26-16-13-14-17-27(26)40/h13-14,16-17,22-25,28-30,32-35,41H,12,15,18-21H2,1-11H3,(H,42,47)(H,43,48)(H,50,51)/t24-,25+,28-,29-,30?,32-,33-,34?,35+/m0/s1.

What are the key properties of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 749.97 g/mol, XLogP of 3.24, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 122494712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).