(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide

C40H40F6N6O5S2 — CID 15955612

About (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide

(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide (PubChem CID 15955612) has the molecular formula C40H40F6N6O5S2 and a molecular weight of 862.92 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide
• PubChem CID: 15955612
• Molecular Formula: C40H40F6N6O5S2
• Molecular Weight: 862.92 g/mol
• Exact Mass: 862.24
• IUPAC Name: (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide
• SMILES: O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cc2cnccc2s1)C[C@H](O)CN1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C[C@H]1C(=O)NCC(F)(F)F
• InChI: InChI=1S/C40H40F6N6O5S2/c41-39(42,43)22-48-37(56)31-19-51(17-27-21-58-38(49-27)23-5-7-26(8-6-23)40(44,45)46)11-12-52(31)18-28(53)13-24(14-29-15-25-16-47-10-9-34(25)59-29)36(55)50-35-30-3-1-2-4-33(30)57-20-32(35)54/h1-10,15-16,21,24,28,31-32,35,53-54H,11-14,17-20,22H2,(H,48,56)(H,50,55)/t24-,28-,31-,32+,35-/m0/s1
• InChIKey: QCDSMEFLKXHFKV-RTSAQHOVSA-N
• XLogP: 5.82
• TPSA: 140.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.92
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide (CID 15955612) is (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide is O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cc2cnccc2s1)C[C@H](O)CN1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C[C@H]1C(=O)NCC(F)(F)F.

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

The InChIKey is QCDSMEFLKXHFKV-RTSAQHOVSA-N. The full InChI is InChI=1S/C40H40F6N6O5S2/c41-39(42,43)22-48-37(56)31-19-51(17-27-21-58-38(49-27)23-5-7-26(8-6-23)40(44,45)46)11-12-52(31)18-28(53)13-24(14-29-15-25-16-47-10-9-34(25)59-29)36(55)50-35-30-3-1-2-4-33(30)57-20-32(35)54/h1-10,15-16,21,24,28,31-32,35,53-54H,11-14,17-20,22H2,(H,48,56)(H,50,55)/t24-,28-,31-,32+,35-/m0/s1.

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

(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide has a molecular weight of 862.92 g/mol, XLogP of 5.82, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 15955612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).