(2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C38H48F3N5O5 — CID 155088446

About (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

(2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 155088446) has the molecular formula C38H48F3N5O5 and a molecular weight of 711.83 g/mol. Its IUPAC name is (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• PubChem CID: 155088446
• Molecular Formula: C38H48F3N5O5
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.36
• IUPAC Name: (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
• SMILES: C=C[C@@H]1[C@H](N2C(=O)OC[C@@H]2C(=C)/C=C\C=C/C)C(=O)N1[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)N(C)Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C38H48F3N5O5/c1-5-7-9-13-26(3)32-25-51-37(50)46(32)34-30(6-2)45(36(34)49)31(35(48)42(4)24-27-14-12-15-28(22-27)38(39,40)41)23-33(47)44-20-16-29(17-21-44)43-18-10-8-11-19-43/h5-7,9,12-15,22,29-32,34H,2-3,8,10-11,16-21,23-25H2,1,4H3/b7-5-,13-9-/t30-,31-,32-,34+/m1/s1
• InChIKey: TZYCWQMOHMDJKC-VULCAWONSA-N
• XLogP: 5.17
• TPSA: 93.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The IUPAC name of (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 155088446) is (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

What is the SMILES notation for (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The canonical SMILES for (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is C=C[C@@H]1[C@H](N2C(=O)OC[C@@H]2C(=C)/C=C\C=C/C)C(=O)N1[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)C(=O)N(C)Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

The InChIKey is TZYCWQMOHMDJKC-VULCAWONSA-N. The full InChI is InChI=1S/C38H48F3N5O5/c1-5-7-9-13-26(3)32-25-51-37(50)46(32)34-30(6-2)45(36(34)49)31(35(48)42(4)24-27-14-12-15-28(22-27)38(39,40)41)23-33(47)44-20-16-29(17-21-44)43-18-10-8-11-19-43/h5-7,9,12-15,22,29-32,34H,2-3,8,10-11,16-21,23-25H2,1,4H3/b7-5-,13-9-/t30-,31-,32-,34+/m1/s1.

What are the key properties of (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?

(2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 711.83 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 155088446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).