N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide

C26H48F2N4O5 — CID 14719969

IUPACN-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCC(C)CC(=O)NC(C)C(=O)NCC(F)(F)C(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C26H48F2N4O5/c1-14(2)10-19(31-25(37)22(17(7)8)32-21(34)12-16(5)6)23(35)26(27,28)13-29-24(36)18(9)30-20(33)11-15(3)4/h14-19,22-23,35H,10-13H2,1-9H3,(H,29,36)(H,30,33)(H,31,37)(H,32,34)
InChIKeyGIXAEUWEDMFLLV-UHFFFAOYSA-N
MW534.69 g/mol
LogP2.37
Rot. Bonds16

About N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide

N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 14719969) has the molecular formula C26H48F2N4O5 and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
PubChem CID14719969
Molecular FormulaC26H48F2N4O5
Molecular Weight534.69 g/mol
Exact Mass534.36
IUPAC NameN-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide
SMILESCC(C)CC(=O)NC(C)C(=O)NCC(F)(F)C(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C26H48F2N4O5/c1-14(2)10-19(31-25(37)22(17(7)8)32-21(34)12-16(5)6)23(35)26(27,28)13-29-24(36)18(9)30-20(33)11-15(3)4/h14-19,22-23,35H,10-13H2,1-9H3,(H,29,36)(H,30,33)(H,31,37)(H,32,34)
InChIKeyGIXAEUWEDMFLLV-UHFFFAOYSA-N
XLogP2.37
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide (CID 14719969) is N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide is CC(C)CC(=O)NC(C)C(=O)NCC(F)(F)C(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C.
What is the InChIKey of N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is GIXAEUWEDMFLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48F2N4O5/c1-14(2)10-19(31-25(37)22(17(7)8)32-21(34)12-16(5)6)23(35)26(27,28)13-29-24(36)18(9)30-20(33)11-15(3)4/h14-19,22-23,35H,10-13H2,1-9H3,(H,29,36)(H,30,33)(H,31,37)(H,32,34).
What are the key properties of N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide?
N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 534.69 g/mol, XLogP of 2.37, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-hydroxy-6-methyl-1-[2-(3-methylbutanoylamino)propanoylamino]heptan-4-yl]-3-methyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 14719969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).