(2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid

C26H31ClN6O7 — CID 154997906

About (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid

(2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 154997906) has the molecular formula C26H31ClN6O7 and a molecular weight of 575.02 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 154997906
• Molecular Formula: C26H31ClN6O7
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.19
• IUPAC Name: (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC(C)(C)[C@H]1OC[C@@](C)(C(=O)N2CCN(C(=O)Nc3ccn(-c4ccc(C=O)c(Cl)c4)c(=O)n3)CC2)N1C(=O)O
• InChI: InChI=1S/C26H31ClN6O7/c1-25(2,3)21-33(24(38)39)26(4,15-40-21)20(35)30-9-11-31(12-10-30)22(36)28-19-7-8-32(23(37)29-19)17-6-5-16(14-34)18(27)13-17/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,38,39)(H,28,29,36,37)/t21-,26+/m1/s1
• InChIKey: XGKVMHCITFAGMT-RLWLMLJZSA-N
• XLogP: 2.52
• TPSA: 154.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid (CID 154997906) is (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid is CC(C)(C)[C@H]1OC[C@@](C)(C(=O)N2CCN(C(=O)Nc3ccn(-c4ccc(C=O)c(Cl)c4)c(=O)n3)CC2)N1C(=O)O.

What is the InChIKey of (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is XGKVMHCITFAGMT-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H31ClN6O7/c1-25(2,3)21-33(24(38)39)26(4,15-40-21)20(35)30-9-11-31(12-10-30)22(36)28-19-7-8-32(23(37)29-19)17-6-5-16(14-34)18(27)13-17/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,38,39)(H,28,29,36,37)/t21-,26+/m1/s1.

What are the key properties of (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid?

(2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 575.02 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-tert-butyl-4-[4-[[1-(3-chloro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-4-methyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 154997906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).