(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide

C20H31F5N4O5 — CID 10815300

IUPAC(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H31F5N4O5/c1-10(15(32)19(21,22)20(23,24)25)27-17(34)12(8-14(31)29(6)7)28-16(33)11(2)26-13(30)9-18(3,4)5/h10-12H,8-9H2,1-7H3,(H,26,30)(H,27,34)(H,28,33)/t10?,11-,12-/m0/s1
InChIKeyFWKCRRIQERZBCF-RAMGSTBQSA-N
MW502.48 g/mol
LogP1.16
Rot. Bonds10

About (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide (PubChem CID 10815300) has the molecular formula C20H31F5N4O5 and a molecular weight of 502.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
PubChem CID10815300
Molecular FormulaC20H31F5N4O5
Molecular Weight502.48 g/mol
Exact Mass502.22
IUPAC Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H31F5N4O5/c1-10(15(32)19(21,22)20(23,24)25)27-17(34)12(8-14(31)29(6)7)28-16(33)11(2)26-13(30)9-18(3,4)5/h10-12H,8-9H2,1-7H3,(H,26,30)(H,27,34)(H,28,33)/t10?,11-,12-/m0/s1
InChIKeyFWKCRRIQERZBCF-RAMGSTBQSA-N
XLogP1.16
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide (CID 10815300) is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
The InChIKey is FWKCRRIQERZBCF-RAMGSTBQSA-N. The full InChI is InChI=1S/C20H31F5N4O5/c1-10(15(32)19(21,22)20(23,24)25)27-17(34)12(8-14(31)29(6)7)28-16(33)11(2)26-13(30)9-18(3,4)5/h10-12H,8-9H2,1-7H3,(H,26,30)(H,27,34)(H,28,33)/t10?,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide has a molecular weight of 502.48 g/mol, XLogP of 1.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)propanoyl]amino]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide is sourced from PubChem (CID 10815300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).