methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate

C25H33N5O6S — CID 67682129

IUPACmethyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate
SMILESCOC(=O)CCC/N=C(\N)c1ccc(C(=O)/N=C2\SC(C(=O)NCCC(=O)OC)C(C)N2C2CC2)cc1
InChIInChI=1S/C25H33N5O6S/c1-15-21(24(34)28-14-12-20(32)36-3)37-25(30(15)18-10-11-18)29-23(33)17-8-6-16(7-9-17)22(26)27-13-4-5-19(31)35-2/h6-9,15,18,21H,4-5,10-14H2,1-3H3,(H2,26,27)(H,28,34)/b29-25-
InChIKeyKKLZRIKZNLZECI-GNVQSUKOSA-N
MW531.64 g/mol
LogP1.49
Rot. Bonds11

About methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate

methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate (PubChem CID 67682129) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate
PubChem CID67682129
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Namemethyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate
SMILESCOC(=O)CCC/N=C(\N)c1ccc(C(=O)/N=C2\SC(C(=O)NCCC(=O)OC)C(C)N2C2CC2)cc1
InChIInChI=1S/C25H33N5O6S/c1-15-21(24(34)28-14-12-20(32)36-3)37-25(30(15)18-10-11-18)29-23(33)17-8-6-16(7-9-17)22(26)27-13-4-5-19(31)35-2/h6-9,15,18,21H,4-5,10-14H2,1-3H3,(H2,26,27)(H,28,34)/b29-25-
InChIKeyKKLZRIKZNLZECI-GNVQSUKOSA-N
XLogP1.49
TPSA152.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate with MolForge

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Related Compounds

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
3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
CID 67682095
methyl 3-[[3,4-dimethyl-2-[4-(N'-methylcarbamimidoyl)benzoyl]imino-1,3-thiazolidine-5-carbonyl]amino]propanoate;hydroiodide
CID 70277144
acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70278950
3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-4-methyl-3-(2-phenylethyl)-1,3-thiazolidine-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 67682088
methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-4-ethyl-3-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 67724015
benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54282731
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-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57203886
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate?
The IUPAC name of 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) is methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate.
What is the SMILES notation for methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate?
The canonical SMILES for methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate is COC(=O)CCC/N=C(\N)c1ccc(C(=O)/N=C2\SC(C(=O)NCCC(=O)OC)C(C)N2C2CC2)cc1.
What is the InChIKey of methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate?
The InChIKey is KKLZRIKZNLZECI-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-15-21(24(34)28-14-12-20(32)36-3)37-25(30(15)18-10-11-18)29-23(33)17-8-6-16(7-9-17)22(26)27-13-4-5-19(31)35-2/h6-9,15,18,21H,4-5,10-14H2,1-3H3,(H2,26,27)(H,28,34)/b29-25-.
What are the key properties of methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate?
methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate has a molecular weight of 531.64 g/mol, XLogP of 1.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate is sourced from PubChem (CID 67682129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).