(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

C22H35F3N6O7 — CID 10007782

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(=O)NCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C22H35F3N6O7/c1-9(2)16(30-15(34)8-27-12(6)32)21(38)31-17(10(3)4)20(37)29-13(7-14(26)33)19(36)28-11(5)18(35)22(23,24)25/h9-11,13,16-17H,7-8H2,1-6H3,(H2,26,33)(H,27,32)(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t11?,13-,16?,17-/m0/s1
InChIKeyKNRWJASFPYLFHQ-GLMXIDDMSA-N
MW552.55 g/mol
LogP-1.60
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (PubChem CID 10007782) has the molecular formula C22H35F3N6O7 and a molecular weight of 552.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
PubChem CID10007782
Molecular FormulaC22H35F3N6O7
Molecular Weight552.55 g/mol
Exact Mass552.25
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(=O)NCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C22H35F3N6O7/c1-9(2)16(30-15(34)8-27-12(6)32)21(38)31-17(10(3)4)20(37)29-13(7-14(26)33)19(36)28-11(5)18(35)22(23,24)25/h9-11,13,16-17H,7-8H2,1-6H3,(H2,26,33)(H,27,32)(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t11?,13-,16?,17-/m0/s1
InChIKeyKNRWJASFPYLFHQ-GLMXIDDMSA-N
XLogP-1.60
TPSA205.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-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-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (CID 10007782) is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is CC(=O)NCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The InChIKey is KNRWJASFPYLFHQ-GLMXIDDMSA-N. The full InChI is InChI=1S/C22H35F3N6O7/c1-9(2)16(30-15(34)8-27-12(6)32)21(38)31-17(10(3)4)20(37)29-13(7-14(26)33)19(36)28-11(5)18(35)22(23,24)25/h9-11,13,16-17H,7-8H2,1-6H3,(H2,26,33)(H,27,32)(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t11?,13-,16?,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide has a molecular weight of 552.55 g/mol, XLogP of -1.60, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is sourced from PubChem (CID 10007782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).