[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid

C18H32N2O13P2 — CID 59449910

IUPAC[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESCCOc1c(NCCOCCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O)c(=O)c1=O
InChIInChI=1S/C18H32N2O13P2/c1-2-33-18-15(16(22)17(18)23)20-6-8-31-10-12-32-11-9-30-7-5-19-13(21)3-4-14(34(24,25)26)35(27,28)29/h14,20H,2-12H2,1H3,(H,19,21)(H2,24,25,26)(H2,27,28,29)
InChIKeyNTAKLCKZLNMDEQ-UHFFFAOYSA-N
MW546.40 g/mol
LogP-1.28
Rot. Bonds20

About [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid

[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid (PubChem CID 59449910) has the molecular formula C18H32N2O13P2 and a molecular weight of 546.40 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
PubChem CID59449910
Molecular FormulaC18H32N2O13P2
Molecular Weight546.40 g/mol
Exact Mass546.14
IUPAC Name[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESCCOc1c(NCCOCCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O)c(=O)c1=O
InChIInChI=1S/C18H32N2O13P2/c1-2-33-18-15(16(22)17(18)23)20-6-8-31-10-12-32-11-9-30-7-5-19-13(21)3-4-14(34(24,25)26)35(27,28)29/h14,20H,2-12H2,1H3,(H,19,21)(H2,24,25,26)(H2,27,28,29)
InChIKeyNTAKLCKZLNMDEQ-UHFFFAOYSA-N
XLogP-1.28
TPSA227.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449901
[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449890
N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 88853938
N-[2-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylbutanamide
CID 129177572
4,5-dimethyl-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178008137
5-hydroxy-4-(hydroxymethyl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 58205613
ethene;N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]butanamide;molecular hydrogen
CID 176934514
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
2-ethoxy-N-[2-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 142043664
2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]ethyl dihydrogen phosphate
CID 175835823
N-[2-(2-methanidyloxyethoxy)ethyl]butanamide;2-methylpropane;yttrium
CID 153336214
(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
CID 168852497

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid (CID 59449910) is [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid is CCOc1c(NCCOCCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O)c(=O)c1=O.
What is the InChIKey of [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The InChIKey is NTAKLCKZLNMDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O13P2/c1-2-33-18-15(16(22)17(18)23)20-6-8-31-10-12-32-11-9-30-7-5-19-13(21)3-4-14(34(24,25)26)35(27,28)29/h14,20H,2-12H2,1H3,(H,19,21)(H2,24,25,26)(H2,27,28,29).
What are the key properties of [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid has a molecular weight of 546.40 g/mol, XLogP of -1.28, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 59449910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).