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

C41H68FN5O8 — CID 122494773

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

(2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 122494773) has the molecular formula C41H68FN5O8 and a molecular weight of 778.02 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 122494773
• Molecular Formula: C41H68FN5O8
• Molecular Weight: 778.02 g/mol
• Exact Mass: 777.51
• IUPAC Name: (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C(C)[C@@H](C)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C41H68FN5O8/c1-14-24(6)36(46(11)40(51)35(23(4)5)45-39(50)34(43-10)22(2)3)32(54-12)21-33(48)47-27(9)25(7)18-31(47)37(55-13)26(8)38(49)44-30(41(52)53)20-28-16-15-17-29(42)19-28/h15-17,19,22-27,30-32,34-37,43H,14,18,20-21H2,1-13H3,(H,44,49)(H,45,50)(H,52,53)/t24-,25-,26+,27?,30-,31-,32+,34-,35-,36-,37+/m0/s1
• InChIKey: BVXFZVODDJUJQI-JXGNHQPXSA-N
• XLogP: 3.88
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.02
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid (CID 122494773) is (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C(C)[C@@H](C)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)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-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is BVXFZVODDJUJQI-JXGNHQPXSA-N. The full InChI is InChI=1S/C41H68FN5O8/c1-14-24(6)36(46(11)40(51)35(23(4)5)45-39(50)34(43-10)22(2)3)32(54-12)21-33(48)47-27(9)25(7)18-31(47)37(55-13)26(8)38(49)44-30(41(52)53)20-28-16-15-17-29(42)19-28/h15-17,19,22-27,30-32,34-37,43H,14,18,20-21H2,1-13H3,(H,44,49)(H,45,50)(H,52,53)/t24-,25-,26+,27?,30-,31-,32+,34-,35-,36-,37+/m0/s1.

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

(2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 778.02 g/mol, XLogP of 3.88, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S,4S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-4,5-dimethylpyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 122494773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).