tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H34F5N3O6 — CID 10839970

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H34F5N3O6/c1-10(2)14(16(32)21(23,24)22(25,26)27)28-17(33)13-8-12(31)9-30(13)18(34)15(11(3)4)29-19(35)36-20(5,6)7/h10-15,31H,8-9H2,1-7H3,(H,28,33)(H,29,35)/t12-,13+,14?,15+/m1/s1
InChIKeyPNJFFRWWHOVMAO-VPHRMDQISA-N
MW531.52 g/mol
LogP2.40
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10839970) has the molecular formula C22H34F5N3O6 and a molecular weight of 531.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10839970
Molecular FormulaC22H34F5N3O6
Molecular Weight531.52 g/mol
Exact Mass531.24
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H34F5N3O6/c1-10(2)14(16(32)21(23,24)22(25,26)27)28-17(33)13-8-12(31)9-30(13)18(34)15(11(3)4)29-19(35)36-20(5,6)7/h10-15,31H,8-9H2,1-7H3,(H,28,33)(H,29,35)/t12-,13+,14?,15+/m1/s1
InChIKeyPNJFFRWWHOVMAO-VPHRMDQISA-N
XLogP2.40
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
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 tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10839970) is tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PNJFFRWWHOVMAO-VPHRMDQISA-N. The full InChI is InChI=1S/C22H34F5N3O6/c1-10(2)14(16(32)21(23,24)22(25,26)27)28-17(33)13-8-12(31)9-30(13)18(34)15(11(3)4)29-19(35)36-20(5,6)7/h10-15,31H,8-9H2,1-7H3,(H,28,33)(H,29,35)/t12-,13+,14?,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 531.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10839970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).