(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide

C24H39F3N4O4 — CID 166840380

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide
SMILESC[C@H](C[C@@H]1CC2(CC2)NC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H39F3N4O4/c1-13(10-14-11-23(8-9-23)31-17(14)32)28-18(33)15(12-21(2,3)4)29-19(34)16(22(5,6)7)30-20(35)24(25,26)27/h13-16H,8-12H2,1-7H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t13-,14-,15+,16-/m1/s1
InChIKeyZVMZYXVJEBVXCB-LVQVYYBASA-N
MW504.59 g/mol
LogP2.56
Rot. Bonds8

About (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide

(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide (PubChem CID 166840380) has the molecular formula C24H39F3N4O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide
PubChem CID166840380
Molecular FormulaC24H39F3N4O4
Molecular Weight504.59 g/mol
Exact Mass504.29
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide
SMILESC[C@H](C[C@@H]1CC2(CC2)NC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C24H39F3N4O4/c1-13(10-14-11-23(8-9-23)31-17(14)32)28-18(33)15(12-21(2,3)4)29-19(34)16(22(5,6)7)30-20(35)24(25,26)27/h13-16H,8-12H2,1-7H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t13-,14-,15+,16-/m1/s1
InChIKeyZVMZYXVJEBVXCB-LVQVYYBASA-N
XLogP2.56
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide (CID 166840380) is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide is C[C@H](C[C@@H]1CC2(CC2)NC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide?
The InChIKey is ZVMZYXVJEBVXCB-LVQVYYBASA-N. The full InChI is InChI=1S/C24H39F3N4O4/c1-13(10-14-11-23(8-9-23)31-17(14)32)28-18(33)15(12-21(2,3)4)29-19(34)16(22(5,6)7)30-20(35)24(25,26)27/h13-16H,8-12H2,1-7H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t13-,14-,15+,16-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide?
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide has a molecular weight of 504.59 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 166840380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).