(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide

C26H31F5N4O6 — CID 10371190

IUPAC(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H31F5N4O6/c1-15(2)20(33-21(37)16-5-7-17(8-6-16)23(39)34-10-12-41-13-11-34)24(40)35-9-3-4-18(35)22(38)32-14-19(36)25(27,28)26(29,30)31/h5-8,15,18,20H,3-4,9-14H2,1-2H3,(H,32,38)(H,33,37)/t18-,20-/m0/s1
InChIKeyNMFMTAZMQLDRLE-ICSRJNTNSA-N
MW590.55 g/mol
LogP1.79
Rot. Bonds9

About (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide (PubChem CID 10371190) has the molecular formula C26H31F5N4O6 and a molecular weight of 590.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide
PubChem CID10371190
Molecular FormulaC26H31F5N4O6
Molecular Weight590.55 g/mol
Exact Mass590.22
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H31F5N4O6/c1-15(2)20(33-21(37)16-5-7-17(8-6-16)23(39)34-10-12-41-13-11-34)24(40)35-9-3-4-18(35)22(38)32-14-19(36)25(27,28)26(29,30)31/h5-8,15,18,20H,3-4,9-14H2,1-2H3,(H,32,38)(H,33,37)/t18-,20-/m0/s1
InChIKeyNMFMTAZMQLDRLE-ICSRJNTNSA-N
XLogP1.79
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.55
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide (CID 10371190) is (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide?
The InChIKey is NMFMTAZMQLDRLE-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H31F5N4O6/c1-15(2)20(33-21(37)16-5-7-17(8-6-16)23(39)34-10-12-41-13-11-34)24(40)35-9-3-4-18(35)22(38)32-14-19(36)25(27,28)26(29,30)31/h5-8,15,18,20H,3-4,9-14H2,1-2H3,(H,32,38)(H,33,37)/t18-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide has a molecular weight of 590.55 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(3,3,4,4,4-pentafluoro-2-oxobutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10371190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).