[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C30H33N2O6P — CID 66889562

IUPAC[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCCCCCNC(C(=O)OC)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C30H33N2O6P/c1-3-4-9-17-31-27(30(34)38-2)25-18-21-12-5-6-13-22(21)19-26(25)32-29(33)28(39(35,36)37)24-16-10-14-20-11-7-8-15-23(20)24/h5-8,10-16,18-19,27-28,31H,3-4,9,17H2,1-2H3,(H,32,33)(H2,35,36,37)
InChIKeyJAWKENVEVGRFLD-UHFFFAOYSA-N
MW548.58 g/mol
LogP5.84
Rot. Bonds11

About [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 66889562) has the molecular formula C30H33N2O6P and a molecular weight of 548.58 g/mol. Its IUPAC name is [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID66889562
Molecular FormulaC30H33N2O6P
Molecular Weight548.58 g/mol
Exact Mass548.21
IUPAC Name[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCCCCCNC(C(=O)OC)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C30H33N2O6P/c1-3-4-9-17-31-27(30(34)38-2)25-18-21-12-5-6-13-22(21)19-26(25)32-29(33)28(39(35,36)37)24-16-10-14-20-11-7-8-15-23(20)24/h5-8,10-16,18-19,27-28,31H,3-4,9,17H2,1-2H3,(H,32,33)(H2,35,36,37)
InChIKeyJAWKENVEVGRFLD-UHFFFAOYSA-N
XLogP5.84
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 66889562) is [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is CCCCCNC(C(=O)OC)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is JAWKENVEVGRFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2O6P/c1-3-4-9-17-31-27(30(34)38-2)25-18-21-12-5-6-13-22(21)19-26(25)32-29(33)28(39(35,36)37)24-16-10-14-20-11-7-8-15-23(20)24/h5-8,10-16,18-19,27-28,31H,3-4,9,17H2,1-2H3,(H,32,33)(H2,35,36,37).
What are the key properties of [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 548.58 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 66889562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).