(2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide

C33H54N6O3 — CID 170936138

IUPAC(2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide
SMILESC=C[C@](C)(/C=C/c1ccc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCN(CC)CC)cc1)CCC=C(C)C
InChIInChI=1S/C33H54N6O3/c1-7-33(6,20-10-13-26(4)5)21-19-27-15-17-28(18-16-27)42-25-30(40)38-29(14-11-22-37-32(34)35)31(41)36-23-12-24-39(8-2)9-3/h7,13,15-19,21,29H,1,8-12,14,20,22-25H2,2-6H3,(H,36,41)(H,38,40)(H4,34,35,37)/b21-19+/t29-,33-/m0/s1
InChIKeyFKSOUIHFJNSTTG-OHMNTWMHSA-N
MW582.83 g/mol
LogP4.40
Rot. Bonds21

About (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide (PubChem CID 170936138) has the molecular formula C33H54N6O3 and a molecular weight of 582.83 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide
PubChem CID170936138
Molecular FormulaC33H54N6O3
Molecular Weight582.83 g/mol
Exact Mass582.43
IUPAC Name(2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide
SMILESC=C[C@](C)(/C=C/c1ccc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCN(CC)CC)cc1)CCC=C(C)C
InChIInChI=1S/C33H54N6O3/c1-7-33(6,20-10-13-26(4)5)21-19-27-15-17-28(18-16-27)42-25-30(40)38-29(14-11-22-37-32(34)35)31(41)36-23-12-24-39(8-2)9-3/h7,13,15-19,21,29H,1,8-12,14,20,22-25H2,2-6H3,(H,36,41)(H,38,40)(H4,34,35,37)/b21-19+/t29-,33-/m0/s1
InChIKeyFKSOUIHFJNSTTG-OHMNTWMHSA-N
XLogP4.40
TPSA135.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.83
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide
CID 170936150
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene
CID 142199976
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
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
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
acetic acid;tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 88644803
tert-butyl N-[4-[[(2S)-2-[7-(diaminomethylideneamino)heptanoylamino]-4-hydroxybutanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 88644804

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide (CID 170936138) is (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide is C=C[C@](C)(/C=C/c1ccc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCN(CC)CC)cc1)CCC=C(C)C.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide?
The InChIKey is FKSOUIHFJNSTTG-OHMNTWMHSA-N. The full InChI is InChI=1S/C33H54N6O3/c1-7-33(6,20-10-13-26(4)5)21-19-27-15-17-28(18-16-27)42-25-30(40)38-29(14-11-22-37-32(34)35)31(41)36-23-12-24-39(8-2)9-3/h7,13,15-19,21,29H,1,8-12,14,20,22-25H2,2-6H3,(H,36,41)(H,38,40)(H4,34,35,37)/b21-19+/t29-,33-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide?
(2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide has a molecular weight of 582.83 g/mol, XLogP of 4.40, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-N-[3-(diethylamino)propyl]-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanamide is sourced from PubChem (CID 170936138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).