(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid

C41H64FN5O8 — CID 135172735

About (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid

(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 135172735) has the molecular formula C41H64FN5O8 and a molecular weight of 773.99 g/mol. Its IUPAC name is (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid
• PubChem CID: 135172735
• Molecular Formula: C41H64FN5O8
• Molecular Weight: 773.99 g/mol
• Exact Mass: 773.47
• IUPAC Name: (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C(C)=C2C[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/C41H64FN5O8/c1-13-23(6)35(46(10)40(51)34(22(4)5)45-39(50)33(43-9)21(2)3)31(54-11)20-32(48)47-30(19-27-24(7)36(27)47)37(55-12)25(8)38(49)44-29(41(52)53)18-26-16-14-15-17-28(26)42/h14-17,21-23,25,29-31,33-37,43H,13,18-20H2,1-12H3,(H,44,49)(H,45,50)(H,52,53)/t23-,25+,29-,30-,31+,33-,34-,35-,36-,37+/m0/s1
• InChIKey: OWNIQULRJMPCBD-MZFNYAQUSA-N
• XLogP: 3.55
• 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	773.99
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid (CID 135172735) is (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C(C)=C2C[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-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid?

The InChIKey is OWNIQULRJMPCBD-MZFNYAQUSA-N. The full InChI is InChI=1S/C41H64FN5O8/c1-13-23(6)35(46(10)40(51)34(22(4)5)45-39(50)33(43-9)21(2)3)31(54-11)20-32(48)47-30(19-27-24(7)36(27)47)37(55-12)25(8)38(49)44-29(41(52)53)18-26-16-14-15-17-28(26)42/h14-17,21-23,25,29-31,33-37,43H,13,18-20H2,1-12H3,(H,44,49)(H,45,50)(H,52,53)/t23-,25+,29-,30-,31+,33-,34-,35-,36-,37+/m0/s1.

What are the key properties of (2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid?

(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 773.99 g/mol, XLogP of 3.55, 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-[(1S,3S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-6-methyl-2-azabicyclo[3.1.0]hex-5-en-3-yl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 135172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).