N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid

C37H66F3N9O6 — CID 22210486

IUPACN-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCN=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C35H65N9O4.C2HF3O2/c1-2-3-4-5-6-7-8-15-32(46)44-31(27-28-16-18-29(45)19-17-28)34(48)42-26-13-23-40-21-10-9-20-39-22-12-25-41-33(47)30(36)14-11-24-43-35(37)38;3-2(4,5)1(6)7/h16-19,30-31,39-40,45H,2-15,20-27,36H2,1H3,(H,41,47)(H,42,48)(H,44,46)(H4,37,38,43);(H,6,7)
InChIKeySSOBMZWYNDAKPM-UHFFFAOYSA-N
MW789.99 g/mol
LogP2.55
Rot. Bonds30

About N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid

N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid (PubChem CID 22210486) has the molecular formula C37H66F3N9O6 and a molecular weight of 789.99 g/mol. Its IUPAC name is N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid
PubChem CID22210486
Molecular FormulaC37H66F3N9O6
Molecular Weight789.99 g/mol
Exact Mass789.51
IUPAC NameN-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCN=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C35H65N9O4.C2HF3O2/c1-2-3-4-5-6-7-8-15-32(46)44-31(27-28-16-18-29(45)19-17-28)34(48)42-26-13-23-40-21-10-9-20-39-22-12-25-41-33(47)30(36)14-11-24-43-35(37)38;3-2(4,5)1(6)7/h16-19,30-31,39-40,45H,2-15,20-27,36H2,1H3,(H,41,47)(H,42,48)(H,44,46)(H4,37,38,43);(H,6,7)
InChIKeySSOBMZWYNDAKPM-UHFFFAOYSA-N
XLogP2.55
TPSA259.31 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.99
LogP ≤ 52.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate
CID 139479730
(2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid
CID 11331303
(2S)-N-[3-[9-[[(2S)-2-amino-4-(diaminomethylideneamino)butanoyl]amino]nonylamino]propyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide;tris(2,2,2-trifluoroacetic acid)
CID 71561857
N-[6-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]icosanamide;bis(2,2,2-trifluoroacetic acid)
CID 25198123
2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide
CID 20642657
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
5-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 71421313
2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoyl]amino]pentylamino]propylamino]propyl]pentanamide
CID 20642659
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid (CID 22210486) is N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid is CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCN=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSOBMZWYNDAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65N9O4.C2HF3O2/c1-2-3-4-5-6-7-8-15-32(46)44-31(27-28-16-18-29(45)19-17-28)34(48)42-26-13-23-40-21-10-9-20-39-22-12-25-41-33(47)30(36)14-11-24-43-35(37)38;3-2(4,5)1(6)7/h16-19,30-31,39-40,45H,2-15,20-27,36H2,1H3,(H,41,47)(H,42,48)(H,44,46)(H4,37,38,43);(H,6,7).
What are the key properties of N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid?
N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid has a molecular weight of 789.99 g/mol, XLogP of 2.55, 30 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22210486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).