3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid

C25H33N5O6S — CID 67682095

IUPAC3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
SMILESCC1C(C(=O)NCCC(=O)O)S/C(=N\C(=O)c2ccc(/C(N)=N/CCC(=O)O)cc2)N1C1CCCCC1
InChIInChI=1S/C25H33N5O6S/c1-15-21(24(36)28-14-12-20(33)34)37-25(30(15)18-5-3-2-4-6-18)29-23(35)17-9-7-16(8-10-17)22(26)27-13-11-19(31)32/h7-10,15,18,21H,2-6,11-14H2,1H3,(H2,26,27)(H,28,36)(H,31,32)(H,33,34)/b29-25-
InChIKeyCRIGYHXZXBMEBF-GNVQSUKOSA-N
MW531.64 g/mol
LogP2.09
Rot. Bonds10

About 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid

3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid (PubChem CID 67682095) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
PubChem CID67682095
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
SMILESCC1C(C(=O)NCCC(=O)O)S/C(=N\C(=O)c2ccc(/C(N)=N/CCC(=O)O)cc2)N1C1CCCCC1
InChIInChI=1S/C25H33N5O6S/c1-15-21(24(36)28-14-12-20(33)34)37-25(30(15)18-5-3-2-4-6-18)29-23(35)17-9-7-16(8-10-17)22(26)27-13-11-19(31)32/h7-10,15,18,21H,2-6,11-14H2,1H3,(H2,26,27)(H,28,36)(H,31,32)(H,33,34)/b29-25-
InChIKeyCRIGYHXZXBMEBF-GNVQSUKOSA-N
XLogP2.09
TPSA174.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid (CID 67682095) is 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid is CC1C(C(=O)NCCC(=O)O)S/C(=N\C(=O)c2ccc(/C(N)=N/CCC(=O)O)cc2)N1C1CCCCC1.
What is the InChIKey of 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
The InChIKey is CRIGYHXZXBMEBF-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-15-21(24(36)28-14-12-20(33)34)37-25(30(15)18-5-3-2-4-6-18)29-23(35)17-9-7-16(8-10-17)22(26)27-13-11-19(31)32/h7-10,15,18,21H,2-6,11-14H2,1H3,(H2,26,27)(H,28,36)(H,31,32)(H,33,34)/b29-25-.
What are the key properties of 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid has a molecular weight of 531.64 g/mol, XLogP of 2.09, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[N'-(2-carboxyethyl)carbamimidoyl]benzoyl]imino-3-cyclohexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67682095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).