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

C37H45F3N8O8 — CID 3012105

About (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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 3012105) has the molecular formula C37H45F3N8O8 and a molecular weight of 786.81 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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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: 3012105
• Molecular Formula: C37H45F3N8O8
• Molecular Weight: 786.81 g/mol
• Exact Mass: 786.33
• IUPAC Name: (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnc(C)o4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
• InChI: InChI=1S/C37H45F3N8O8/c1-21-45-46-31(55-21)13-22(33(51)44-32-26-7-5-6-8-29(26)54-19-28(32)50)11-24(49)17-47-9-10-48(18-27(47)34(52)43-20-37(38,39)40)36(2,3)35-42-16-30(56-35)23-12-25(53-4)15-41-14-23/h5-8,12,14-16,22,24,27-28,32,49-50H,9-11,13,17-20H2,1-4H3,(H,43,52)(H,44,51)/t22-,24-,27-,28+,32-/m0/s1
• InChIKey: HJXVEDOOQNKVPF-DYBWSJNHSA-N
• XLogP: 2.56
• TPSA: 201.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.81
LogP ≤ 5	2.56
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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 3012105) is (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is COc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4nnc(C)o4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1.

What is the InChIKey of (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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 HJXVEDOOQNKVPF-DYBWSJNHSA-N. The full InChI is InChI=1S/C37H45F3N8O8/c1-21-45-46-31(55-21)13-22(33(51)44-32-26-7-5-6-8-29(26)54-19-28(32)50)11-24(49)17-47-9-10-48(18-27(47)34(52)43-20-37(38,39)40)36(2,3)35-42-16-30(56-35)23-12-25(53-4)15-41-14-23/h5-8,12,14-16,22,24,27-28,32,49-50H,9-11,13,17-20H2,1-4H3,(H,43,52)(H,44,51)/t22-,24-,27-,28+,32-/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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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 786.81 g/mol, XLogP of 2.56, 14 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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-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 3012105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).