[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid

C25H31N4O6P — CID 139908660

IUPAC[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
SMILESCC(=O)Nc1cccc(C2CCN(C(=O)[C@@H]3CCCN3)C2(c2cccc(NC(C)=O)c2)P(=O)(O)O)c1
InChIInChI=1S/C25H31N4O6P/c1-16(30)27-20-8-3-6-18(14-20)22-11-13-29(24(32)23-10-5-12-26-23)25(22,36(33,34)35)19-7-4-9-21(15-19)28-17(2)31/h3-4,6-9,14-15,22-23,26H,5,10-13H2,1-2H3,(H,27,30)(H,28,31)(H2,33,34,35)/t22?,23-,25?/m0/s1
InChIKeyCWMGXLUXKTXFPF-KJXWVISYSA-N
MW514.52 g/mol
LogP2.70
Rot. Bonds6

About [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid

[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid (PubChem CID 139908660) has the molecular formula C25H31N4O6P and a molecular weight of 514.52 g/mol. Its IUPAC name is [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
PubChem CID139908660
Molecular FormulaC25H31N4O6P
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC Name[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid
SMILESCC(=O)Nc1cccc(C2CCN(C(=O)[C@@H]3CCCN3)C2(c2cccc(NC(C)=O)c2)P(=O)(O)O)c1
InChIInChI=1S/C25H31N4O6P/c1-16(30)27-20-8-3-6-18(14-20)22-11-13-29(24(32)23-10-5-12-26-23)25(22,36(33,34)35)19-7-4-9-21(15-19)28-17(2)31/h3-4,6-9,14-15,22-23,26H,5,10-13H2,1-2H3,(H,27,30)(H,28,31)(H2,33,34,35)/t22?,23-,25?/m0/s1
InChIKeyCWMGXLUXKTXFPF-KJXWVISYSA-N
XLogP2.70
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
The IUPAC name of [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid (CID 139908660) is [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid.
What is the SMILES notation for [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
The canonical SMILES for [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid is CC(=O)Nc1cccc(C2CCN(C(=O)[C@@H]3CCCN3)C2(c2cccc(NC(C)=O)c2)P(=O)(O)O)c1.
What is the InChIKey of [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
The InChIKey is CWMGXLUXKTXFPF-KJXWVISYSA-N. The full InChI is InChI=1S/C25H31N4O6P/c1-16(30)27-20-8-3-6-18(14-20)22-11-13-29(24(32)23-10-5-12-26-23)25(22,36(33,34)35)19-7-4-9-21(15-19)28-17(2)31/h3-4,6-9,14-15,22-23,26H,5,10-13H2,1-2H3,(H,27,30)(H,28,31)(H2,33,34,35)/t22?,23-,25?/m0/s1.
What are the key properties of [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid?
[2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid has a molecular weight of 514.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(3-acetamidophenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphonic acid is sourced from PubChem (CID 139908660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).