N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide

C28H36F5N5O6 — CID 22881851

IUPACN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H36F5N5O6/c1-15(2)20(22(39)27(29,30)28(31,32)33)35-24(41)19-6-5-9-38(19)26(43)21(16(3)4)36-23(40)17-7-8-18(34-14-17)25(42)37-10-12-44-13-11-37/h7-8,14-16,19-21H,5-6,9-13H2,1-4H3,(H,35,41)(H,36,40)/t19-,20?,21-/m0/s1
InChIKeyZPTPBHGEHFXVCJ-YSTUSHMSSA-N
MW633.62 g/mol
LogP2.21
Rot. Bonds10

About N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide (PubChem CID 22881851) has the molecular formula C28H36F5N5O6 and a molecular weight of 633.62 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
PubChem CID22881851
Molecular FormulaC28H36F5N5O6
Molecular Weight633.62 g/mol
Exact Mass633.26
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H36F5N5O6/c1-15(2)20(22(39)27(29,30)28(31,32)33)35-24(41)19-6-5-9-38(19)26(43)21(16(3)4)36-23(40)17-7-8-18(34-14-17)25(42)37-10-12-44-13-11-37/h7-8,14-16,19-21H,5-6,9-13H2,1-4H3,(H,35,41)(H,36,40)/t19-,20?,21-/m0/s1
InChIKeyZPTPBHGEHFXVCJ-YSTUSHMSSA-N
XLogP2.21
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide (CID 22881851) is N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)nc1)C(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
The InChIKey is ZPTPBHGEHFXVCJ-YSTUSHMSSA-N. The full InChI is InChI=1S/C28H36F5N5O6/c1-15(2)20(22(39)27(29,30)28(31,32)33)35-24(41)19-6-5-9-38(19)26(43)21(16(3)4)36-23(40)17-7-8-18(34-14-17)25(42)37-10-12-44-13-11-37/h7-8,14-16,19-21H,5-6,9-13H2,1-4H3,(H,35,41)(H,36,40)/t19-,20?,21-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide has a molecular weight of 633.62 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide is sourced from PubChem (CID 22881851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).