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

C29H39N5O6S — CID 67682103

IUPAC3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-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/CCCC(=O)OC3CCCCC3)cc2)N1C1CC1
InChIInChI=1S/C29H39N5O6S/c1-18-25(28(39)32-17-15-23(35)36)41-29(34(18)21-13-14-21)33-27(38)20-11-9-19(10-12-20)26(30)31-16-5-8-24(37)40-22-6-3-2-4-7-22/h9-12,18,21-22,25H,2-8,13-17H2,1H3,(H2,30,31)(H,32,39)(H,35,36)/b33-29-
InChIKeySNBPFBPFAFDKPF-IYOYZZHUSA-N
MW585.73 g/mol
LogP3.10
Rot. Bonds12

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

3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid (PubChem CID 67682103) has the molecular formula C29H39N5O6S and a molecular weight of 585.73 g/mol. Its IUPAC name is 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid
PubChem CID67682103
Molecular FormulaC29H39N5O6S
Molecular Weight585.73 g/mol
Exact Mass585.26
IUPAC Name3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-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/CCCC(=O)OC3CCCCC3)cc2)N1C1CC1
InChIInChI=1S/C29H39N5O6S/c1-18-25(28(39)32-17-15-23(35)36)41-29(34(18)21-13-14-21)33-27(38)20-11-9-19(10-12-20)26(30)31-16-5-8-24(37)40-22-6-3-2-4-7-22/h9-12,18,21-22,25H,2-8,13-17H2,1H3,(H2,30,31)(H,32,39)(H,35,36)/b33-29-
InChIKeySNBPFBPFAFDKPF-IYOYZZHUSA-N
XLogP3.10
TPSA163.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 53.10
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
The IUPAC name of 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) is 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-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/CCCC(=O)OC3CCCCC3)cc2)N1C1CC1.
What is the InChIKey of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
The InChIKey is SNBPFBPFAFDKPF-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H39N5O6S/c1-18-25(28(39)32-17-15-23(35)36)41-29(34(18)21-13-14-21)33-27(38)20-11-9-19(10-12-20)26(30)31-16-5-8-24(37)40-22-6-3-2-4-7-22/h9-12,18,21-22,25H,2-8,13-17H2,1H3,(H2,30,31)(H,32,39)(H,35,36)/b33-29-.
What are the key properties of 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid?
3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid has a molecular weight of 585.73 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[N'-(4-cyclohexyloxy-4-oxobutyl)carbamimidoyl]benzoyl]imino-3-cyclopropyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).