N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride

C25H32ClN4O6P — CID 127027214

IUPACN-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1.Cl
InChIInChI=1S/C25H31N4O6P.ClH/c1-17(30)27-19-7-11-21(12-8-19)34-36(33,35-22-13-9-20(10-14-22)28-18(2)31)24-6-4-16-29(24)25(32)23-5-3-15-26-23;/h7-14,23-24,26H,3-6,15-16H2,1-2H3,(H,27,30)(H,28,31);1H/t23-,24?;/m0./s1
InChIKeyAPUQOSJHDXUWNK-APOTVMFESA-N
MW550.98 g/mol
LogP4.38
Rot. Bonds8

About N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride

N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride (PubChem CID 127027214) has the molecular formula C25H32ClN4O6P and a molecular weight of 550.98 g/mol. Its IUPAC name is N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride
PubChem CID127027214
Molecular FormulaC25H32ClN4O6P
Molecular Weight550.98 g/mol
Exact Mass550.17
IUPAC NameN-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1.Cl
InChIInChI=1S/C25H31N4O6P.ClH/c1-17(30)27-19-7-11-21(12-8-19)34-36(33,35-22-13-9-20(10-14-22)28-18(2)31)24-6-4-16-29(24)25(32)23-5-3-15-26-23;/h7-14,23-24,26H,3-6,15-16H2,1-2H3,(H,27,30)(H,28,31);1H/t23-,24?;/m0./s1
InChIKeyAPUQOSJHDXUWNK-APOTVMFESA-N
XLogP4.38
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.98
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride (CID 127027214) is N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H]2CCCN2)cc1.Cl.
What is the InChIKey of N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride?
The InChIKey is APUQOSJHDXUWNK-APOTVMFESA-N. The full InChI is InChI=1S/C25H31N4O6P.ClH/c1-17(30)27-19-7-11-21(12-8-19)34-36(33,35-22-13-9-20(10-14-22)28-18(2)31)24-6-4-16-29(24)25(32)23-5-3-15-26-23;/h7-14,23-24,26H,3-6,15-16H2,1-2H3,(H,27,30)(H,28,31);1H/t23-,24?;/m0./s1.
What are the key properties of N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride?
N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride has a molecular weight of 550.98 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetamidophenoxy)-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphoryl]oxyphenyl]acetamide;hydrochloride is sourced from PubChem (CID 127027214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).