(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C25H33ClFN5O3P+ — CID 146225668

IUPAC(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2=N[P+](C)(O)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C25H32ClFN5O3P/c1-15-13-31(24(33)34)16(2)12-30(15)23-18-11-19(26)21(17-9-7-8-10-20(17)27)28-22(18)32(14-25(3,4)5)36(6,35)29-23/h7-11,15-16,35H,12-14H2,1-6H3/p+1/t15-,16+,36?/m0/s1
InChIKeySGDLTNULMPZKQM-HMIXCOJMSA-O
MW537.00 g/mol
LogP5.61
Rot. Bonds2

About (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146225668) has the molecular formula C25H33ClFN5O3P+ and a molecular weight of 537.00 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146225668
Molecular FormulaC25H33ClFN5O3P+
Molecular Weight537.00 g/mol
Exact Mass536.20
IUPAC Name(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2=N[P+](C)(O)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C25H32ClFN5O3P/c1-15-13-31(24(33)34)16(2)12-30(15)23-18-11-19(26)21(17-9-7-8-10-20(17)27)28-22(18)32(14-25(3,4)5)36(6,35)29-23/h7-11,15-16,35H,12-14H2,1-6H3/p+1/t15-,16+,36?/m0/s1
InChIKeySGDLTNULMPZKQM-HMIXCOJMSA-O
XLogP5.61
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146225668) is (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C2=N[P+](C)(O)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is SGDLTNULMPZKQM-HMIXCOJMSA-O. The full InChI is InChI=1S/C25H32ClFN5O3P/c1-15-13-31(24(33)34)16(2)12-30(15)23-18-11-19(26)21(17-9-7-8-10-20(17)27)28-22(18)32(14-25(3,4)5)36(6,35)29-23/h7-11,15-16,35H,12-14H2,1-6H3/p+1/t15-,16+,36?/m0/s1.
What are the key properties of (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 537.00 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-hydroxy-2-methylpyrido[2,3-d][1,3,2]diazaphosphinin-2-ium-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146225668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).