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

C47H54F3N5O8S2 — CID 161203929

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

tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 161203929) has the molecular formula C47H54F3N5O8S2 and a molecular weight of 938.10 g/mol. Its IUPAC name is tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 161203929
• Molecular Formula: C47H54F3N5O8S2
• Molecular Weight: 938.10 g/mol
• Exact Mass: 937.34
• IUPAC Name: tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)/C=C/c1cccs1.O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccs1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C36H40F3N5O6S.C11H14O2S/c37-36(38,39)22-41-35(48)29-20-43(19-25-10-11-32(50-25)28-8-3-4-12-40-28)13-14-44(29)18-24(45)16-23(17-26-6-5-15-51-26)34(47)42-33-27-7-1-2-9-31(27)49-21-30(33)46;1-11(2,3)13-10(12)7-6-9-5-4-8-14-9/h1-12,15,23-24,29-30,33,45-46H,13-14,16-22H2,(H,41,48)(H,42,47);4-8H,1-3H3/b;7-6+/t23-,24-,29-,30+,33-;/m0./s1
• InChIKey: UVIRMBUWBGHKOK-WLXFVLFPSA-N
• XLogP: 6.89
• TPSA: 166.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.10
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 161203929) is tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

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

The canonical SMILES for tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(C)OC(=O)/C=C/c1cccs1.O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccs1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F.

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

The InChIKey is UVIRMBUWBGHKOK-WLXFVLFPSA-N. The full InChI is InChI=1S/C36H40F3N5O6S.C11H14O2S/c37-36(38,39)22-41-35(48)29-20-43(19-25-10-11-32(50-25)28-8-3-4-12-40-28)13-14-44(29)18-24(45)16-23(17-26-6-5-15-51-26)34(47)42-33-27-7-1-2-9-31(27)49-21-30(33)46;1-11(2,3)13-10(12)7-6-9-5-4-8-14-9/h1-12,15,23-24,29-30,33,45-46H,13-14,16-22H2,(H,41,48)(H,42,47);4-8H,1-3H3/b;7-6+/t23-,24-,29-,30+,33-;/m0./s1.

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

tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 938.10 g/mol, XLogP of 6.89, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thiophen-2-ylmethyl)pentyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 161203929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).