(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H41F3N4O8 — CID 10054211

About (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 10054211) has the molecular formula C26H41F3N4O8 and a molecular weight of 594.63 g/mol. Its IUPAC name is (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 10054211
• Molecular Formula: C26H41F3N4O8
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.29
• IUPAC Name: (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C)CC3)[C@H]2C(=O)O)CC1)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H40N4O6.C2HF3O2/c1-15(2)20(16(3)4)34-24(33)27-12-10-26(11-13-27)23(32)28-19(22(30)31)18(21(28)29)14-17-6-8-25(5)9-7-17;3-2(4,5)1(6)7/h15-20H,6-14H2,1-5H3,(H,30,31);(H,6,7)/t18-,19+;/m1./s1
• InChIKey: OXRDWEKGDSNNBU-VOMIJIAVSA-N
• XLogP: 2.82
• TPSA: 148.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 10054211) is (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C)CC3)[C@H]2C(=O)O)CC1)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OXRDWEKGDSNNBU-VOMIJIAVSA-N. The full InChI is InChI=1S/C24H40N4O6.C2HF3O2/c1-15(2)20(16(3)4)34-24(33)27-12-10-26(11-13-27)23(32)28-19(22(30)31)18(21(28)29)14-17-6-8-25(5)9-7-17;3-2(4,5)1(6)7/h15-20H,6-14H2,1-5H3,(H,30,31);(H,6,7)/t18-,19+;/m1./s1.

What are the key properties of (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 594.63 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-3-[(1-methylpiperidin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10054211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).