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

C21H34F3N5O6 — CID 10673255

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C21H34F3N5O6/c1-9(2)15(27-12(6)30)20(35)29-16(10(3)4)19(34)28-13(7-8-14(25)31)18(33)26-11(5)17(32)21(22,23)24/h9-11,13,15-16H,7-8H2,1-6H3,(H2,25,31)(H,26,33)(H,27,30)(H,28,34)(H,29,35)/t11?,13-,15-,16-/m0/s1
InChIKeyUWIGBIREQCFGNM-JWTGIVRGSA-N
MW509.53 g/mol
LogP-0.33
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide (PubChem CID 10673255) has the molecular formula C21H34F3N5O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide
PubChem CID10673255
Molecular FormulaC21H34F3N5O6
Molecular Weight509.53 g/mol
Exact Mass509.25
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C21H34F3N5O6/c1-9(2)15(27-12(6)30)20(35)29-16(10(3)4)19(34)28-13(7-8-14(25)31)18(33)26-11(5)17(32)21(22,23)24/h9-11,13,15-16H,7-8H2,1-6H3,(H2,25,31)(H,26,33)(H,27,30)(H,28,34)(H,29,35)/t11?,13-,15-,16-/m0/s1
InChIKeyUWIGBIREQCFGNM-JWTGIVRGSA-N
XLogP-0.33
TPSA176.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide 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]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide (CID 10673255) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(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-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide?
The InChIKey is UWIGBIREQCFGNM-JWTGIVRGSA-N. The full InChI is InChI=1S/C21H34F3N5O6/c1-9(2)15(27-12(6)30)20(35)29-16(10(3)4)19(34)28-13(7-8-14(25)31)18(33)26-11(5)17(32)21(22,23)24/h9-11,13,15-16H,7-8H2,1-6H3,(H2,25,31)(H,26,33)(H,27,30)(H,28,34)(H,29,35)/t11?,13-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide has a molecular weight of 509.53 g/mol, XLogP of -0.33, 13 rotatable bonds, 5 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]-3-methylbutanoyl]amino]-N-(4,4,4-trifluoro-3-oxobutan-2-yl)pentanediamide is sourced from PubChem (CID 10673255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).