(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

C24H40F3N5O6 — CID 10721405

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C24H40F3N5O6/c1-12(2)18(29-14(4)33)22(38)31-16(11-23(5,6)7)21(37)30-15(10-17(34)32(8)9)20(36)28-13(3)19(35)24(25,26)27/h12-13,15-16,18H,10-11H2,1-9H3,(H,28,36)(H,29,33)(H,30,37)(H,31,38)/t13?,15-,16-,18-/m0/s1
InChIKeyDORYEHIVUYWMHP-XGSMPJOYSA-N
MW551.61 g/mol
LogP0.67
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (PubChem CID 10721405) has the molecular formula C24H40F3N5O6 and a molecular weight of 551.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
PubChem CID10721405
Molecular FormulaC24H40F3N5O6
Molecular Weight551.61 g/mol
Exact Mass551.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C24H40F3N5O6/c1-12(2)18(29-14(4)33)22(38)31-16(11-23(5,6)7)21(37)30-15(10-17(34)32(8)9)20(36)28-13(3)19(35)24(25,26)27/h12-13,15-16,18H,10-11H2,1-9H3,(H,28,36)(H,29,33)(H,30,37)(H,31,38)/t13?,15-,16-,18-/m0/s1
InChIKeyDORYEHIVUYWMHP-XGSMPJOYSA-N
XLogP0.67
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (CID 10721405) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The InChIKey is DORYEHIVUYWMHP-XGSMPJOYSA-N. The full InChI is InChI=1S/C24H40F3N5O6/c1-12(2)18(29-14(4)33)22(38)31-16(11-23(5,6)7)21(37)30-15(10-17(34)32(8)9)20(36)28-13(3)19(35)24(25,26)27/h12-13,15-16,18H,10-11H2,1-9H3,(H,28,36)(H,29,33)(H,30,37)(H,31,38)/t13?,15-,16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide has a molecular weight of 551.61 g/mol, XLogP of 0.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4,4-dimethylpentanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is sourced from PubChem (CID 10721405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).