(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H49F3N8O8 — CID 3012106

About (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 3012106) has the molecular formula C39H49F3N8O8 and a molecular weight of 814.86 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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 3012106
• Molecular Formula: C39H49F3N8O8
• Molecular Weight: 814.86 g/mol
• Exact Mass: 814.36
• IUPAC Name: (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4cncc(OC)c4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
• InChI: InChI=1S/C39H49F3N8O8/c1-5-8-32-47-48-33(58-32)15-23(35(53)46-34-27-9-6-7-10-30(27)56-21-29(34)52)13-25(51)19-49-11-12-50(20-28(49)36(54)45-22-39(40,41)42)38(2,3)37-44-18-31(57-37)24-14-26(55-4)17-43-16-24/h6-7,9-10,14,16-18,23,25,28-29,34,51-52H,5,8,11-13,15,19-22H2,1-4H3,(H,45,54)(H,46,53)/t23-,25-,28-,29+,34-/m0/s1
• InChIKey: PWADXWIFOJNIFZ-ZEERHGJKSA-N
• XLogP: 3.20
• TPSA: 201.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.86
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 3012106) is (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4cncc(OC)c4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1.

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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is PWADXWIFOJNIFZ-ZEERHGJKSA-N. The full InChI is InChI=1S/C39H49F3N8O8/c1-5-8-32-47-48-33(58-32)15-23(35(53)46-34-27-9-6-7-10-30(27)56-21-29(34)52)13-25(51)19-49-11-12-50(20-28(49)36(54)45-22-39(40,41)42)38(2,3)37-44-18-31(57-37)24-14-26(55-4)17-43-16-24/h6-7,9-10,14,16-18,23,25,28-29,34,51-52H,5,8,11-13,15,19-22H2,1-4H3,(H,45,54)(H,46,53)/t23-,25-,28-,29+,34-/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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 814.86 g/mol, XLogP of 3.20, 16 rotatable bonds, 4 hydrogen bond donors, and 14 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-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 3012106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).