methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate

C39H43N5O6 — CID 89386322

IUPACmethyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC/N=C(/N)N=C)C(=O)N[C@@H](CC=C)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C39H43N5O6/c1-5-13-31(38(47)48-4)44-37(46)30(18-11-12-23-42-39(40)41-3)43-34(45)25-50-33-22-20-27-15-8-10-17-29(27)36(33)35-28-16-9-7-14-26(28)19-21-32(35)49-24-6-2/h5-10,14-17,19-22,30-31H,1-3,11-13,18,23-25H2,4H3,(H2,40,42)(H,43,45)(H,44,46)/t30-,31+/m1/s1
InChIKeySCYOIUWDHDCAJF-JSOSNVBQSA-N
MW677.80 g/mol
LogP5.51
Rot. Bonds18

About methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate (PubChem CID 89386322) has the molecular formula C39H43N5O6 and a molecular weight of 677.80 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate
PubChem CID89386322
Molecular FormulaC39H43N5O6
Molecular Weight677.80 g/mol
Exact Mass677.32
IUPAC Namemethyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC/N=C(/N)N=C)C(=O)N[C@@H](CC=C)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C39H43N5O6/c1-5-13-31(38(47)48-4)44-37(46)30(18-11-12-23-42-39(40)41-3)43-34(45)25-50-33-22-20-27-15-8-10-17-29(27)36(33)35-28-16-9-7-14-26(28)19-21-32(35)49-24-6-2/h5-10,14-17,19-22,30-31H,1-3,11-13,18,23-25H2,4H3,(H2,40,42)(H,43,45)(H,44,46)/t30-,31+/m1/s1
InChIKeySCYOIUWDHDCAJF-JSOSNVBQSA-N
XLogP5.51
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl (2R)-2-[[(2R)-6-amino-2-[4-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]pent-4-enoate
CID 44573974
benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
CID 46885119
methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate
CID 59860590
[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride
CID 161228885
[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 135985647
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
CID 157096300
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate
CID 11983636
methyl (2S)-2-[[(2S)-6-[[amino-(chloroamino)methylidene]amino]-2-[[(2S)-2-(methoxycarbonylamino)-3-(4-prop-2-enoxyphenyl)propanoyl]amino]hexanoyl]amino]pent-4-enoate
CID 163625147
diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
CID 135985620
[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
CID 159866330
naphthalen-1-yl (2R)-6-(diaminomethylideneamino)-2-[4-[1-[2-[4-[[(2R)-6-(diaminomethylideneamino)-1-naphthalen-1-yloxy-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
CID 59860600
methyl (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(2-methyl-4-prop-2-enoxyphenyl)propanoyl]amino]-5-[[amino-(chloroamino)methylidene]amino]pentanoyl]amino]pent-4-enoate
CID 152943607

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate (CID 89386322) is methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC/N=C(/N)N=C)C(=O)N[C@@H](CC=C)C(=O)OC)ccc2ccccc12.
What is the InChIKey of methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate?
The InChIKey is SCYOIUWDHDCAJF-JSOSNVBQSA-N. The full InChI is InChI=1S/C39H43N5O6/c1-5-13-31(38(47)48-4)44-37(46)30(18-11-12-23-42-39(40)41-3)43-34(45)25-50-33-22-20-27-15-8-10-17-29(27)36(33)35-28-16-9-7-14-26(28)19-21-32(35)49-24-6-2/h5-10,14-17,19-22,30-31H,1-3,11-13,18,23-25H2,4H3,(H2,40,42)(H,43,45)(H,44,46)/t30-,31+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate?
methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate has a molecular weight of 677.80 g/mol, XLogP of 5.51, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-6-[[amino-(methylideneamino)methylidene]amino]-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]pent-4-enoate is sourced from PubChem (CID 89386322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).