5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate

C16H29N5O7S — CID 44661856

IUPAC5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])cc1.O.O
InChIInChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2
InChIKeyZJIMNIFCMSDELP-UHFFFAOYSA-N
MW435.50 g/mol
LogP-5.62
Rot. Bonds10

About 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate

5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate (PubChem CID 44661856) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate.

Molecular Properties

Compound Name5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate
PubChem CID44661856
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])cc1.O.O
InChIInChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2
InChIKeyZJIMNIFCMSDELP-UHFFFAOYSA-N
XLogP-5.62
TPSA244.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 5-5.62
H-Bond Donors ≤ 55
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'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
N-(3-hydroxypropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 4545843
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate?
The IUPAC name of 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate (CID 44661856) is 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate.
What is the SMILES notation for 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate?
The canonical SMILES for 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate is Cc1ccc(S(=O)(=O)NC(C)C(=O)NC(CCC[NH+]=C(N)N)C(=O)[O-])cc1.O.O.
What is the InChIKey of 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate?
The InChIKey is ZJIMNIFCMSDELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2.
What are the key properties of 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate?
5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate has a molecular weight of 435.50 g/mol, XLogP of -5.62, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneazaniumyl)-2-[2-[(4-methylphenyl)sulfonylamino]propanoylamino]pentanoate;dihydrate is sourced from PubChem (CID 44661856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).