6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid

C21H27N5O4S — CID 155107276

IUPAC6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNSNCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H27N5O4S/c22-21(23)26-17-9-7-16(8-10-17)20(29)30-18-11-5-15(6-12-18)14-25-31-24-13-3-1-2-4-19(27)28/h5-12,24-25H,1-4,13-14H2,(H,27,28)(H4,22,23,26)
InChIKeyUCZLTWHTOJPXQT-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.70
Rot. Bonds13

About 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid

6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid (PubChem CID 155107276) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid
PubChem CID155107276
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNSNCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H27N5O4S/c22-21(23)26-17-9-7-16(8-10-17)20(29)30-18-11-5-15(6-12-18)14-25-31-24-13-3-1-2-4-19(27)28/h5-12,24-25H,1-4,13-14H2,(H,27,28)(H4,22,23,26)
InChIKeyUCZLTWHTOJPXQT-UHFFFAOYSA-N
XLogP2.70
TPSA152.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.70
H-Bond Donors ≤ 55
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[12-[[3-carboxy-2-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 155093392
(3S)-4-[12-[[3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[(2S)-3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 148764169
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
CID 155093641
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride
CID 155093552
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
CID 142578987
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid?
The IUPAC name of 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid (CID 155107276) is 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid.
What is the SMILES notation for 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid?
The canonical SMILES for 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CNSNCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid?
The InChIKey is UCZLTWHTOJPXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c22-21(23)26-17-9-7-16(8-10-17)20(29)30-18-11-5-15(6-12-18)14-25-31-24-13-3-1-2-4-19(27)28/h5-12,24-25H,1-4,13-14H2,(H,27,28)(H4,22,23,26).
What are the key properties of 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid?
6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid has a molecular weight of 445.55 g/mol, XLogP of 2.70, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid is sourced from PubChem (CID 155107276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).