5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid

C28H39N5O6S — CID 67708397

IUPAC5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid
SMILESCC(CCC/N=C(\N)c1ccc(C(=O)/N=C2\SC(C(=O)NCCC(=O)O)C(C)N2C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C28H39N5O6S/c1-17(27(38)39)7-6-15-30-24(29)19-10-12-20(13-11-19)25(36)32-28-33(21-8-4-3-5-9-21)18(2)23(40-28)26(37)31-16-14-22(34)35/h10-13,17-18,21,23H,3-9,14-16H2,1-2H3,(H2,29,30)(H,31,37)(H,34,35)(H,38,39)/b32-28-
InChIKeyJSTCXSTWFASKKM-BLCKFSMSSA-N
MW573.72 g/mol
LogP3.12
Rot. Bonds12

About 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid

5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid (PubChem CID 67708397) has the molecular formula C28H39N5O6S and a molecular weight of 573.72 g/mol. Its IUPAC name is 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid
PubChem CID67708397
Molecular FormulaC28H39N5O6S
Molecular Weight573.72 g/mol
Exact Mass573.26
IUPAC Name5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid
SMILESCC(CCC/N=C(\N)c1ccc(C(=O)/N=C2\SC(C(=O)NCCC(=O)O)C(C)N2C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C28H39N5O6S/c1-17(27(38)39)7-6-15-30-24(29)19-10-12-20(13-11-19)25(36)32-28-33(21-8-4-3-5-9-21)18(2)23(40-28)26(37)31-16-14-22(34)35/h10-13,17-18,21,23H,3-9,14-16H2,1-2H3,(H2,29,30)(H,31,37)(H,34,35)(H,38,39)/b32-28-
InChIKeyJSTCXSTWFASKKM-BLCKFSMSSA-N
XLogP3.12
TPSA174.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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-[[amino-[4-[[3-cyclopropyl-5-[(3-methoxy-3-oxopropyl)carbamoyl]-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]butanoate
CID 67682129
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
benzyl 3-[[2-(4-carbamothioylbenzoyl)imino-3,4-dimethyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 54282731
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
4-[[2-(aminomethyl)cyclopentanecarbonyl]amino]-2-methylbutanoic acid
CID 80539395
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240803
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711213
N-[2-[[(2S)-1-[[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl]-methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]ethyl]naphthalene-2-carboxamide
CID 89149094

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid (CID 67708397) is 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid is CC(CCC/N=C(\N)c1ccc(C(=O)/N=C2\SC(C(=O)NCCC(=O)O)C(C)N2C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid?
The InChIKey is JSTCXSTWFASKKM-BLCKFSMSSA-N. The full InChI is InChI=1S/C28H39N5O6S/c1-17(27(38)39)7-6-15-30-24(29)19-10-12-20(13-11-19)25(36)32-28-33(21-8-4-3-5-9-21)18(2)23(40-28)26(37)31-16-14-22(34)35/h10-13,17-18,21,23H,3-9,14-16H2,1-2H3,(H2,29,30)(H,31,37)(H,34,35)(H,38,39)/b32-28-.
What are the key properties of 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid?
5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid has a molecular weight of 573.72 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[4-[[5-(2-carboxyethylcarbamoyl)-3-cyclohexyl-4-methyl-1,3-thiazolidin-2-ylidene]carbamoyl]phenyl]methylidene]amino]-2-methylpentanoic acid is sourced from PubChem (CID 67708397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).