(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C34H38F3N5O5S2 — CID 512913

About (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 512913) has the molecular formula C34H38F3N5O5S2 and a molecular weight of 717.84 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 512913
• Molecular Formula: C34H38F3N5O5S2
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.23
• IUPAC Name: (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: O=C(NC1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccsc3s2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C34H38F3N5O5S2/c35-34(36,37)20-39-32(46)27-18-41(17-25-14-22-7-11-48-33(22)49-25)9-10-42(27)16-24(43)13-23(12-21-4-3-8-38-15-21)31(45)40-30-26-5-1-2-6-29(26)47-19-28(30)44/h1-8,11,14-15,23-24,27-28,30,43-44H,9-10,12-13,16-20H2,(H,39,46)(H,40,45)/t23-,24+,27+,28-,30?/m1/s1
• InChIKey: CRZZOGSGXYLXCU-DVDWKKDOSA-N
• XLogP: 3.74
• TPSA: 127.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 512913) is (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NC1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccsc3s2)C[C@H]1C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is CRZZOGSGXYLXCU-DVDWKKDOSA-N. The full InChI is InChI=1S/C34H38F3N5O5S2/c35-34(36,37)20-39-32(46)27-18-41(17-25-14-22-7-11-48-33(22)49-25)9-10-42(27)16-24(43)13-23(12-21-4-3-8-38-15-21)31(45)40-30-26-5-1-2-6-29(26)47-19-28(30)44/h1-8,11,14-15,23-24,27-28,30,43-44H,9-10,12-13,16-20H2,(H,39,46)(H,40,45)/t23-,24+,27+,28-,30?/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 717.84 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-(thieno[2,3-b]thiophen-5-ylmethyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 512913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).