sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate

C24H34N3NaO8 — CID 23711643

About sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate

sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 23711643) has the molecular formula C24H34N3NaO8 and a molecular weight of 515.54 g/mol. Its IUPAC name is sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
• PubChem CID: 23711643
• Molecular Formula: C24H34N3NaO8
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.22
• IUPAC Name: sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
• SMILES: COc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)[C@@H]3O[C@H]3C(=O)[O-])CC2)c(OC)c1OC.[Na+]
• InChI: InChI=1S/C24H35N3O8.Na/c1-14(2)12-16(25-22(28)20-21(35-20)24(30)31)23(29)27-10-8-26(9-11-27)13-15-6-7-17(32-3)19(34-5)18(15)33-4;/h6-7,14,16,20-21H,8-13H2,1-5H3,(H,25,28)(H,30,31);/q;+1/p-1/t16?,20-,21-;/m1./s1
• InChIKey: OZYMBTXBVRWWOX-XPPUWIFXSA-M
• XLogP: -3.59
• TPSA: 133.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The IUPAC name of sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 23711643) is sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

What is the SMILES notation for sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The canonical SMILES for sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate is COc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)[C@@H]3O[C@H]3C(=O)[O-])CC2)c(OC)c1OC.[Na+].

What is the InChIKey of sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

The InChIKey is OZYMBTXBVRWWOX-XPPUWIFXSA-M. The full InChI is InChI=1S/C24H35N3O8.Na/c1-14(2)12-16(25-22(28)20-21(35-20)24(30)31)23(29)27-10-8-26(9-11-27)13-15-6-7-17(32-3)19(34-5)18(15)33-4;/h6-7,14,16,20-21H,8-13H2,1-5H3,(H,25,28)(H,30,31);/q;+1/p-1/t16?,20-,21-;/m1./s1.

What are the key properties of sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate?

sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 515.54 g/mol, XLogP of -3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 23711643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).