(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C41H49F3N6O5 — CID 59105299

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59105299) has the molecular formula C41H49F3N6O5 and a molecular weight of 762.87 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-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,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59105299
• Molecular Formula: C41H49F3N6O5
• Molecular Weight: 762.87 g/mol
• Exact Mass: 762.37
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5CC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1
• InChI: InChI=1S/C41H49F3N6O5/c1-26-17-30(21-45-20-26)35-22-46-39(55-35)40(2,3)50-16-15-49(33(24-50)38(54)47-25-41(42,43)44)23-31(51)19-29(18-27-9-5-4-6-10-27)37(53)48-36-32-12-8-7-11-28(32)13-14-34(36)52/h4-12,17,20-22,29,31,33-34,36,51-52H,13-16,18-19,23-25H2,1-3H3,(H,47,54)(H,48,53)/t29-,31+,33+,34-,36+/m1/s1
• InChIKey: TXYXBQDEWWDSOQ-SSWFPHBZSA-N
• XLogP: 4.72
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.87
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-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,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59105299) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-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,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-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,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1cncc(-c2cnc(C(C)(C)N3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5CC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is TXYXBQDEWWDSOQ-SSWFPHBZSA-N. The full InChI is InChI=1S/C41H49F3N6O5/c1-26-17-30(21-45-20-26)35-22-46-39(55-35)40(2,3)50-16-15-49(33(24-50)38(54)47-25-41(42,43)44)23-31(51)19-29(18-27-9-5-4-6-10-27)37(53)48-36-32-12-8-7-11-28(32)13-14-34(36)52/h4-12,17,20-22,29,31,33-34,36,51-52H,13-16,18-19,23-25H2,1-3H3,(H,47,54)(H,48,53)/t29-,31+,33+,34-,36+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 762.87 g/mol, XLogP of 4.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methyl-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59105299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).