[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

C33H41FN3O10P — CID 137361576

IUPAC[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIInChI=1S/C33H41FN3O10P/c1-5-8-9-12-25(27(6-2)37(20-38)47-33(41)30-21(4)11-10-13-26(30)34)31(39)35-19-36-32(40)29-15-14-28(46-29)22-16-23(45-7-3)18-24(17-22)48(42,43)44/h10-11,13-18,20,25,27H,5-9,12,19H2,1-4H3,(H,35,39)(H,36,40)(H2,42,43,44)
InChIKeyMFZGUIPZCOVDSG-UHFFFAOYSA-N
MW689.67 g/mol
LogP4.60
Rot. Bonds18

About [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 137361576) has the molecular formula C33H41FN3O10P and a molecular weight of 689.67 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
PubChem CID137361576
Molecular FormulaC33H41FN3O10P
Molecular Weight689.67 g/mol
Exact Mass689.25
IUPAC Name[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OC(=O)c1c(C)cccc1F
InChIInChI=1S/C33H41FN3O10P/c1-5-8-9-12-25(27(6-2)37(20-38)47-33(41)30-21(4)11-10-13-26(30)34)31(39)35-19-36-32(40)29-15-14-28(46-29)22-16-23(45-7-3)18-24(17-22)48(42,43)44/h10-11,13-18,20,25,27H,5-9,12,19H2,1-4H3,(H,35,39)(H,36,40)(H2,42,43,44)
InChIKeyMFZGUIPZCOVDSG-UHFFFAOYSA-N
XLogP4.60
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.67
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The IUPAC name of [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 137361576) is [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.
What is the SMILES notation for [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The canonical SMILES for [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OC(=O)c1c(C)cccc1F.
What is the InChIKey of [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The InChIKey is MFZGUIPZCOVDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN3O10P/c1-5-8-9-12-25(27(6-2)37(20-38)47-33(41)30-21(4)11-10-13-26(30)34)31(39)35-19-36-32(40)29-15-14-28(46-29)22-16-23(45-7-3)18-24(17-22)48(42,43)44/h10-11,13-18,20,25,27H,5-9,12,19H2,1-4H3,(H,35,39)(H,36,40)(H2,42,43,44).
What are the key properties of [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 689.67 g/mol, XLogP of 4.60, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 137361576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).