tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate

C44H72FN5O8 — CID 135146197

About tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate

tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate (PubChem CID 135146197) has the molecular formula C44H72FN5O8 and a molecular weight of 818.09 g/mol. Its IUPAC name is tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate
• PubChem CID: 135146197
• Molecular Formula: C44H72FN5O8
• Molecular Weight: 818.09 g/mol
• Exact Mass: 817.54
• IUPAC Name: tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1F)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C44H72FN5O8/c1-15-26(6)38(49(12)42(54)37(25(4)5)48-41(53)36(46-11)24(2)3)34(56-13)23-35(51)50-32-21-29(32)22-33(50)39(57-14)27(7)40(52)47-31(43(55)58-44(8,9)10)20-28-18-16-17-19-30(28)45/h16-19,24-27,29,31-34,36-39,46H,15,20-23H2,1-14H3,(H,47,52)(H,48,53)/t26-,27+,29-,31?,32-,33-,34+,36?,37?,38-,39+/m0/s1
• InChIKey: QVOCTYDOAOKIQQ-CMPSXXRISA-N
• XLogP: 4.50
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate (CID 135146197) is tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1F)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.

What is the InChIKey of tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate?

The InChIKey is QVOCTYDOAOKIQQ-CMPSXXRISA-N. The full InChI is InChI=1S/C44H72FN5O8/c1-15-26(6)38(49(12)42(54)37(25(4)5)48-41(53)36(46-11)24(2)3)34(56-13)23-35(51)50-32-21-29(32)22-33(50)39(57-14)27(7)40(52)47-31(43(55)58-44(8,9)10)20-28-18-16-17-19-30(28)45/h16-19,24-27,29,31-34,36-39,46H,15,20-23H2,1-14H3,(H,47,52)(H,48,53)/t26-,27+,29-,31?,32-,33-,34+,36?,37?,38-,39+/m0/s1.

What are the key properties of tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate?

tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate has a molecular weight of 818.09 g/mol, XLogP of 4.50, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]propanoate is sourced from PubChem (CID 135146197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).