3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid

C22H32N6O4S — CID 123226022

IUPAC3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
SMILESCCC1NC(C(=O)NC(Cc2ccc(NC(=O)CCCNC3=NCCN3)cc2)C(=O)O)CS1
InChIInChI=1S/C22H32N6O4S/c1-2-19-27-17(13-33-19)20(30)28-16(21(31)32)12-14-5-7-15(8-6-14)26-18(29)4-3-9-23-22-24-10-11-25-22/h5-8,16-17,19,27H,2-4,9-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H2,23,24,25)
InChIKeyCFPUMDFLEGQVSK-UHFFFAOYSA-N
MW476.60 g/mol
LogP0.51
Rot. Bonds11

About 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid

3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid (PubChem CID 123226022) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
PubChem CID123226022
Molecular FormulaC22H32N6O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC Name3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
SMILESCCC1NC(C(=O)NC(Cc2ccc(NC(=O)CCCNC3=NCCN3)cc2)C(=O)O)CS1
InChIInChI=1S/C22H32N6O4S/c1-2-19-27-17(13-33-19)20(30)28-16(21(31)32)12-14-5-7-15(8-6-14)26-18(29)4-3-9-23-22-24-10-11-25-22/h5-8,16-17,19,27H,2-4,9-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H2,23,24,25)
InChIKeyCFPUMDFLEGQVSK-UHFFFAOYSA-N
XLogP0.51
TPSA143.95 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(4R)-3-(benzenesulfonyl)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]phenyl]propanoic acid
CID 158776939
3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 144819974
(2S)-2-[[(4S)-3-(benzenesulfonyl)-1,3-oxazolidine-4-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)-2-oxopentyl]phenyl]propanoic acid
CID 159027629
3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
CID 120541449
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate
CID 67633290
(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533174
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 59099518
3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82897866
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599
(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122532866
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533287

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid (CID 123226022) is 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid is CCC1NC(C(=O)NC(Cc2ccc(NC(=O)CCCNC3=NCCN3)cc2)C(=O)O)CS1.
What is the InChIKey of 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
The InChIKey is CFPUMDFLEGQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4S/c1-2-19-27-17(13-33-19)20(30)28-16(21(31)32)12-14-5-7-15(8-6-14)26-18(29)4-3-9-23-22-24-10-11-25-22/h5-8,16-17,19,27H,2-4,9-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H2,23,24,25).
What are the key properties of 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?
3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid has a molecular weight of 476.60 g/mol, XLogP of 0.51, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 123226022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).