(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-(1,3,4-oxadiazol-2-ylmethyl)-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

C36H43F3N8O8 — CID 3012104

About (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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 3012104) has the molecular formula C36H43F3N8O8 and a molecular weight of 772.78 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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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: 3012104
• Molecular Formula: C36H43F3N8O8
• Molecular Weight: 772.78 g/mol
• Exact Mass: 772.32
• IUPAC Name: (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-(1,3,4-oxadiazol-2-ylmethyl)-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](Cc4nnco4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
• InChI: InChI=1S/C36H43F3N8O8/c1-35(2,34-41-15-29(55-34)22-11-24(52-3)14-40-13-22)47-9-8-46(26(17-47)33(51)42-19-36(37,38)39)16-23(48)10-21(12-30-45-43-20-54-30)32(50)44-31-25-6-4-5-7-28(25)53-18-27(31)49/h4-7,11,13-15,20-21,23,26-27,31,48-49H,8-10,12,16-19H2,1-3H3,(H,42,51)(H,44,50)/t21-,23-,26-,27+,31-/m0/s1
• InChIKey: WBCUVRHRYXZBPK-XYXAEXHSSA-N
• XLogP: 2.25
• TPSA: 201.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.78
LogP ≤ 5	2.25
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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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 3012104) is (2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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](Cc4nnco4)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-(1,3,4-oxadiazol-2-ylmethyl)-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 WBCUVRHRYXZBPK-XYXAEXHSSA-N. The full InChI is InChI=1S/C36H43F3N8O8/c1-35(2,34-41-15-29(55-34)22-11-24(52-3)14-40-13-22)47-9-8-46(26(17-47)33(51)42-19-36(37,38)39)16-23(48)10-21(12-30-45-43-20-54-30)32(50)44-31-25-6-4-5-7-28(25)53-18-27(31)49/h4-7,11,13-15,20-21,23,26-27,31,48-49H,8-10,12,16-19H2,1-3H3,(H,42,51)(H,44,50)/t21-,23-,26-,27+,31-/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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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 772.78 g/mol, XLogP of 2.25, 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-(1,3,4-oxadiazol-2-ylmethyl)-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 3012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).