6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid

C26H45B2N3O8 — CID 123701634

IUPAC6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)CCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O
InChIInChI=1S/C26H45B2N3O8/c1-29-23(26(34)35)13-10-12-15-30-24(32)14-9-7-5-3-2-4-6-8-11-16-31-25(33)20-17-21(27(36)37)19-22(18-20)28(38)39/h17-19,23,29,36-39H,2-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyBPUWKDBOUCPXGE-UHFFFAOYSA-N
MW549.28 g/mol
LogP-0.36
Rot. Bonds22

About 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid

6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 123701634) has the molecular formula C26H45B2N3O8 and a molecular weight of 549.28 g/mol. Its IUPAC name is 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
PubChem CID123701634
Molecular FormulaC26H45B2N3O8
Molecular Weight549.28 g/mol
Exact Mass549.34
IUPAC Name6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)CCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O
InChIInChI=1S/C26H45B2N3O8/c1-29-23(26(34)35)13-10-12-15-30-24(32)14-9-7-5-3-2-4-6-8-11-16-31-25(33)20-17-21(27(36)37)19-22(18-20)28(38)39/h17-19,23,29,36-39H,2-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyBPUWKDBOUCPXGE-UHFFFAOYSA-N
XLogP-0.36
TPSA188.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103574
(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103546
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine
CID 90691199

Frequently Asked Questions

What is the IUPAC name of 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid (CID 123701634) is 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid is CNC(CCCCNC(=O)CCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.
What is the InChIKey of 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is BPUWKDBOUCPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45B2N3O8/c1-29-23(26(34)35)13-10-12-15-30-24(32)14-9-7-5-3-2-4-6-8-11-16-31-25(33)20-17-21(27(36)37)19-22(18-20)28(38)39/h17-19,23,29,36-39H,2-16H2,1H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid?
6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 549.28 g/mol, XLogP of -0.36, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 123701634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).