[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid

C35H62BFN10O8 — CID 155640883

IUPAC[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
SMILESCCC(CC(CC(CC(CC(CC)C(=O)NCCNC(=O)c1ccc(B(O)O)cc1F)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C35H62BFN10O8/c1-3-22(30(48)42-11-7-38)17-24(32(50)43-12-8-39)19-26(34(52)45-14-10-41)20-25(33(51)44-13-9-40)18-23(4-2)31(49)46-15-16-47-35(53)28-6-5-27(36(54)55)21-29(28)37/h5-6,21-26,54-55H,3-4,7-20,38-41H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,52)(H,46,49)(H,47,53)
InChIKeyUZKXPCFIAVTNCW-UHFFFAOYSA-N
MW780.75 g/mol
LogP-3.89
Rot. Bonds28

About [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid

[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid (PubChem CID 155640883) has the molecular formula C35H62BFN10O8 and a molecular weight of 780.75 g/mol. Its IUPAC name is [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
PubChem CID155640883
Molecular FormulaC35H62BFN10O8
Molecular Weight780.75 g/mol
Exact Mass780.48
IUPAC Name[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
SMILESCCC(CC(CC(CC(CC(CC)C(=O)NCCNC(=O)c1ccc(B(O)O)cc1F)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C35H62BFN10O8/c1-3-22(30(48)42-11-7-38)17-24(32(50)43-12-8-39)19-26(34(52)45-14-10-41)20-25(33(51)44-13-9-40)18-23(4-2)31(49)46-15-16-47-35(53)28-6-5-27(36(54)55)21-29(28)37/h5-6,21-26,54-55H,3-4,7-20,38-41H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,52)(H,46,49)(H,47,53)
InChIKeyUZKXPCFIAVTNCW-UHFFFAOYSA-N
XLogP-3.89
TPSA319.14 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.75
LogP ≤ 5-3.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 167646854
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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid (CID 155640883) is [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid is CCC(CC(CC(CC(CC(CC)C(=O)NCCNC(=O)c1ccc(B(O)O)cc1F)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN)C(=O)NCCN.
What is the InChIKey of [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid?
The InChIKey is UZKXPCFIAVTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62BFN10O8/c1-3-22(30(48)42-11-7-38)17-24(32(50)43-12-8-39)19-26(34(52)45-14-10-41)20-25(33(51)44-13-9-40)18-23(4-2)31(49)46-15-16-47-35(53)28-6-5-27(36(54)55)21-29(28)37/h5-6,21-26,54-55H,3-4,7-20,38-41H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,52)(H,46,49)(H,47,53).
What are the key properties of [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid?
[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 780.75 g/mol, XLogP of -3.89, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 155640883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).