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

C41H66FN5O8 — CID 135146193

About 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)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-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 135146193) has the molecular formula C41H66FN5O8 and a molecular weight of 776.00 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)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-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 135146193
• Molecular Formula: C41H66FN5O8
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.49
• IUPAC Name: 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC2(CC2)CC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C41H66FN5O8/c1-12-25(6)35(46(9)39(51)34(24(4)5)45-38(50)33(43-8)23(2)3)31(54-10)20-32(48)47-22-41(17-18-41)21-30(47)36(55-11)26(7)37(49)44-29(40(52)53)19-27-15-13-14-16-28(27)42/h13-16,23-26,29-31,33-36,43H,12,17-22H2,1-11H3,(H,44,49)(H,45,50)(H,52,53)/t25-,26+,29?,30?,31+,33?,34?,35-,36+/m0/s1
• InChIKey: NKJLHEAKSUYMNC-DKTCAYLZSA-N
• XLogP: 3.63
• 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	776.00
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)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-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid (CID 135146193) is 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)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-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)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-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC2(CC2)CC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1F)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.

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

The InChIKey is NKJLHEAKSUYMNC-DKTCAYLZSA-N. The full InChI is InChI=1S/C41H66FN5O8/c1-12-25(6)35(46(9)39(51)34(24(4)5)45-38(50)33(43-8)23(2)3)31(54-10)20-32(48)47-22-41(17-18-41)21-30(47)36(55-11)26(7)37(49)44-29(40(52)53)19-27-15-13-14-16-28(27)42/h13-16,23-26,29-31,33-36,43H,12,17-22H2,1-11H3,(H,44,49)(H,45,50)(H,52,53)/t25-,26+,29?,30?,31+,33?,34?,35-,36+/m0/s1.

What are the key properties of 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)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-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 776.00 g/mol, XLogP of 3.63, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[5-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-5-azaspiro[2.4]heptan-6-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 135146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).