(4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide

C28H35F5N4O6S — CID 10628028

IUPAC(4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H35F5N4O6S/c1-15(2)20(22(38)27(29,30)28(31,32)33)34-24(40)19-13-44-14-37(19)26(42)21(16(3)4)35-23(39)17-5-7-18(8-6-17)25(41)36-9-11-43-12-10-36/h5-8,15-16,19-21H,9-14H2,1-4H3,(H,34,40)(H,35,39)/t19-,20?,21-/m0/s1
InChIKeyUOYRSBVRAZEBTA-YSTUSHMSSA-N
MW650.67 g/mol
LogP2.72
Rot. Bonds10

About (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 10628028) has the molecular formula C28H35F5N4O6S and a molecular weight of 650.67 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID10628028
Molecular FormulaC28H35F5N4O6S
Molecular Weight650.67 g/mol
Exact Mass650.22
IUPAC Name(4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H35F5N4O6S/c1-15(2)20(22(38)27(29,30)28(31,32)33)34-24(40)19-13-44-14-37(19)26(42)21(16(3)4)35-23(39)17-5-7-18(8-6-17)25(41)36-9-11-43-12-10-36/h5-8,15-16,19-21H,9-14H2,1-4H3,(H,34,40)(H,35,39)/t19-,20?,21-/m0/s1
InChIKeyUOYRSBVRAZEBTA-YSTUSHMSSA-N
XLogP2.72
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.67
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide (CID 10628028) is (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide is CC(C)C(NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is UOYRSBVRAZEBTA-YSTUSHMSSA-N. The full InChI is InChI=1S/C28H35F5N4O6S/c1-15(2)20(22(38)27(29,30)28(31,32)33)34-24(40)19-13-44-14-37(19)26(42)21(16(3)4)35-23(39)17-5-7-18(8-6-17)25(41)36-9-11-43-12-10-36/h5-8,15-16,19-21H,9-14H2,1-4H3,(H,34,40)(H,35,39)/t19-,20?,21-/m0/s1.
What are the key properties of (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 650.67 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10628028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).