acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate

C25H37N5O6S — CID 70278950

IUPACacetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(C)N2CCCCCC)cc1
InChIInChI=1S/C23H33N5O4S.C2H4O2/c1-4-5-6-7-14-28-15(2)19(22(31)26-13-12-18(29)32-3)33-23(28)27-21(30)17-10-8-16(9-11-17)20(24)25;1-2(3)4/h8-11,15,19H,4-7,12-14H2,1-3H3,(H3,24,25)(H,26,31);1H3,(H,3,4)/b27-23+;
InChIKeyWZYHTAICYUNEFE-VZXOMLSWSA-N
MW535.67 g/mol
LogP2.62
Rot. Bonds11

About acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate

acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (PubChem CID 70278950) has the molecular formula C25H37N5O6S and a molecular weight of 535.67 g/mol. Its IUPAC name is acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameacetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
PubChem CID70278950
Molecular FormulaC25H37N5O6S
Molecular Weight535.67 g/mol
Exact Mass535.25
IUPAC Nameacetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(C)N2CCCCCC)cc1
InChIInChI=1S/C23H33N5O4S.C2H4O2/c1-4-5-6-7-14-28-15(2)19(22(31)26-13-12-18(29)32-3)33-23(28)27-21(30)17-10-8-16(9-11-17)20(24)25;1-2(3)4/h8-11,15,19H,4-7,12-14H2,1-3H3,(H3,24,25)(H,26,31);1H3,(H,3,4)/b27-23+;
InChIKeyWZYHTAICYUNEFE-VZXOMLSWSA-N
XLogP2.62
TPSA175.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 52.62
H-Bond Donors ≤ 54
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'}

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Related Compounds

acetic acid;pyridin-2-ylmethyl 3-[[3-butyl-2-(4-carbamimidoylbenzoyl)imino-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70277304
methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 67724015
methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
CID 70277144
methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate
CID 67682129
methyl 3-[[2-(4-carbamothioylbenzoyl)imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54544555
3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
CID 67682103
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
4-hexanoylbenzenecarboximidamide
CID 57228852
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The IUPAC name of acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate (CID 70278950) is acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The canonical SMILES for acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)/N=C2/SC(C(=O)NCCC(=O)OC)C(C)N2CCCCCC)cc1.
What is the InChIKey of acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
The InChIKey is WZYHTAICYUNEFE-VZXOMLSWSA-N. The full InChI is InChI=1S/C23H33N5O4S.C2H4O2/c1-4-5-6-7-14-28-15(2)19(22(31)26-13-12-18(29)32-3)33-23(28)27-21(30)17-10-8-16(9-11-17)20(24)25;1-2(3)4/h8-11,15,19H,4-7,12-14H2,1-3H3,(H3,24,25)(H,26,31);1H3,(H,3,4)/b27-23+;.
What are the key properties of acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate?
acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate has a molecular weight of 535.67 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 70278950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).