tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C50H57F3N6O8 — CID 158012280

About tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 158012280) has the molecular formula C50H57F3N6O8 and a molecular weight of 927.03 g/mol. Its IUPAC name is tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 158012280
• Molecular Formula: C50H57F3N6O8
• Molecular Weight: 927.03 g/mol
• Exact Mass: 926.42
• IUPAC Name: tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)/C=C/c1ccccn1.O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccn1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C38H42F3N5O6.C12H15NO2/c39-38(40,41)24-43-37(50)31-22-45(21-29-13-14-33(52-29)25-8-2-1-3-9-25)16-17-46(31)20-28(47)19-26(18-27-10-6-7-15-42-27)36(49)44-35-30-11-4-5-12-34(30)51-23-32(35)48;1-12(2,3)15-11(14)8-7-10-6-4-5-9-13-10/h1-15,26,28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49);4-9H,1-3H3/b;8-7+/t26-,28+,31+,32-,35+;/m1./s1
• InChIKey: FFAQACYUEQRQEO-FXFJTHCRSA-N
• XLogP: 6.16
• TPSA: 179.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.03
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 158012280) is tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(C)OC(=O)/C=C/c1ccccn1.O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccn1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is FFAQACYUEQRQEO-FXFJTHCRSA-N. The full InChI is InChI=1S/C38H42F3N5O6.C12H15NO2/c39-38(40,41)24-43-37(50)31-22-45(21-29-13-14-33(52-29)25-8-2-1-3-9-25)16-17-46(31)20-28(47)19-26(18-27-10-6-7-15-42-27)36(49)44-35-30-11-4-5-12-34(30)51-23-32(35)48;1-12(2,3)15-11(14)8-7-10-6-4-5-9-13-10/h1-15,26,28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49);4-9H,1-3H3/b;8-7+/t26-,28+,31+,32-,35+;/m1./s1.

What are the key properties of tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 927.03 g/mol, XLogP of 6.16, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-pyridin-2-ylprop-2-enoate;(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-2-ylmethyl)pentyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 158012280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).