[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C30H25N2O5P — CID 66678345

IUPAC[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESO=C(NCc1ccccc1)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C30H25N2O5P/c33-29(31-19-20-9-2-1-3-10-20)26-17-22-12-4-5-13-23(22)18-27(26)32-30(34)28(38(35,36)37)25-16-8-14-21-11-6-7-15-24(21)25/h1-18,28H,19H2,(H,31,33)(H,32,34)(H2,35,36,37)
InChIKeyMCEKYOUSZXXFHZ-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.78
Rot. Bonds7

About [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 66678345) has the molecular formula C30H25N2O5P and a molecular weight of 524.51 g/mol. Its IUPAC name is [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID66678345
Molecular FormulaC30H25N2O5P
Molecular Weight524.51 g/mol
Exact Mass524.15
IUPAC Name[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESO=C(NCc1ccccc1)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C30H25N2O5P/c33-29(31-19-20-9-2-1-3-10-20)26-17-22-12-4-5-13-23(22)18-27(26)32-30(34)28(38(35,36)37)25-16-8-14-21-11-6-7-15-24(21)25/h1-18,28H,19H2,(H,31,33)(H,32,34)(H2,35,36,37)
InChIKeyMCEKYOUSZXXFHZ-UHFFFAOYSA-N
XLogP5.78
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methoxycarbonylnaphthalen-2-yl)amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66677543
[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 25264648
[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid
CID 66872024
[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 11365571
[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66889562
[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 67095650
[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphonic acid
CID 11233947
2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
CID 59851001
acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one
CID 161346177
2-amino-N-benzylquinoline-3-carboxamide
CID 14177193
(E)-N-benzyl-3-[3-[(2-naphthalen-1-yl-2-phosphorosoacetyl)amino]naphthalen-2-yl]prop-2-enamide
CID 143085426
7-N-benzyl-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide
CID 22081973

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 66678345) is [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is O=C(NCc1ccccc1)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is MCEKYOUSZXXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N2O5P/c33-29(31-19-20-9-2-1-3-10-20)26-17-22-12-4-5-13-23(22)18-27(26)32-30(34)28(38(35,36)37)25-16-8-14-21-11-6-7-15-24(21)25/h1-18,28H,19H2,(H,31,33)(H,32,34)(H2,35,36,37).
What are the key properties of [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 524.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 66678345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).