(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C43H51F3N6O6 — CID 59108591

About (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108591) has the molecular formula C43H51F3N6O6 and a molecular weight of 804.91 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59108591
• Molecular Formula: C43H51F3N6O6
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.38
• IUPAC Name: (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1nc(C(C)(C)N2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N3[C@H]4c5ccccc5OC[C@H]4OC3(C)C)[C@H](C(=O)NCC(F)(F)F)C2)oc1-c1cccnc1
• InChI: InChI=1S/C43H51F3N6O6/c1-27-37(29-14-11-17-47-22-29)57-40(49-27)41(2,3)51-19-18-50(33(24-51)38(54)48-26-43(44,45)46)23-31(53)21-30(20-28-12-7-6-8-13-28)39(55)52-36-32-15-9-10-16-34(32)56-25-35(36)58-42(52,4)5/h6-17,22,30-31,33,35-36,53H,18-21,23-26H2,1-5H3,(H,48,54)/t30-,31+,33+,35-,36+/m1/s1
• InChIKey: CQFZPKDAXQNZQS-JBUOOJFOSA-N
• XLogP: 5.65
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108591) is (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-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)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1nc(C(C)(C)N2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N3[C@H]4c5ccccc5OC[C@H]4OC3(C)C)[C@H](C(=O)NCC(F)(F)F)C2)oc1-c1cccnc1.

What is the InChIKey of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is CQFZPKDAXQNZQS-JBUOOJFOSA-N. The full InChI is InChI=1S/C43H51F3N6O6/c1-27-37(29-14-11-17-47-22-29)57-40(49-27)41(2,3)51-19-18-50(33(24-51)38(54)48-26-43(44,45)46)23-31(53)21-30(20-28-12-7-6-8-13-28)39(55)52-36-32-15-9-10-16-34(32)56-25-35(36)58-42(52,4)5/h6-17,22,30-31,33,35-36,53H,18-21,23-26H2,1-5H3,(H,48,54)/t30-,31+,33+,35-,36+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 804.91 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-(4-methyl-5-pyridin-3-yl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).