(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid

C29H48BF2N3O6 — CID 70558707

IUPAC(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCNC(=O)c1c(F)cc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C29H48BF2N3O6/c1-33-25(29(38)39)16-13-15-18-34-26(36)17-12-10-8-6-4-2-3-5-7-9-11-14-19-35-28(37)27-23(31)20-22(30(40)41)21-24(27)32/h20-21,25,33,40-41H,2-19H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t25-/m0/s1
InChIKeyQCCRYBDWUIZYBA-VWLOTQADSA-N
MW583.53 g/mol
LogP3.40
Rot. Bonds24

About (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid

(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 70558707) has the molecular formula C29H48BF2N3O6 and a molecular weight of 583.53 g/mol. Its IUPAC name is (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
PubChem CID70558707
Molecular FormulaC29H48BF2N3O6
Molecular Weight583.53 g/mol
Exact Mass583.36
IUPAC Name(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCNC(=O)c1c(F)cc(B(O)O)cc1F)C(=O)O
InChIInChI=1S/C29H48BF2N3O6/c1-33-25(29(38)39)16-13-15-18-34-26(36)17-12-10-8-6-4-2-3-5-7-9-11-14-19-35-28(37)27-23(31)20-22(30(40)41)21-24(27)32/h20-21,25,33,40-41H,2-19H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t25-/m0/s1
InChIKeyQCCRYBDWUIZYBA-VWLOTQADSA-N
XLogP3.40
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid (CID 70558707) is (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCNC(=O)c1c(F)cc(B(O)O)cc1F)C(=O)O.
What is the InChIKey of (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is QCCRYBDWUIZYBA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H48BF2N3O6/c1-33-25(29(38)39)16-13-15-18-34-26(36)17-12-10-8-6-4-2-3-5-7-9-11-14-19-35-28(37)27-23(31)20-22(30(40)41)21-24(27)32/h20-21,25,33,40-41H,2-19H2,1H3,(H,34,36)(H,35,37)(H,38,39)/t25-/m0/s1.
What are the key properties of (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid?
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 583.53 g/mol, XLogP of 3.40, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 70558707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).