(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C22H40F3N3O6 — CID 23631914

IUPAC(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(CCNC(=O)[C@H](C)CCNC(=O)[C@@H](CCN)C(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H39N3O4.C2HF3O2/c1-13(2)12-16(20(26)27)8-11-22-18(24)15(5)7-10-23-19(25)17(6-9-21)14(3)4;3-2(4,5)1(6)7/h13-17H,6-12,21H2,1-5H3,(H,22,24)(H,23,25)(H,26,27);(H,6,7)/t15-,16?,17+;/m1./s1
InChIKeySGCBTDKSTQDESM-FTULMVJFSA-N
MW499.57 g/mol
LogP2.64
Rot. Bonds14

About (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23631914) has the molecular formula C22H40F3N3O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23631914
Molecular FormulaC22H40F3N3O6
Molecular Weight499.57 g/mol
Exact Mass499.29
IUPAC Name(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(CCNC(=O)[C@H](C)CCNC(=O)[C@@H](CCN)C(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H39N3O4.C2HF3O2/c1-13(2)12-16(20(26)27)8-11-22-18(24)15(5)7-10-23-19(25)17(6-9-21)14(3)4;3-2(4,5)1(6)7/h13-17H,6-12,21H2,1-5H3,(H,22,24)(H,23,25)(H,26,27);(H,6,7)/t15-,16?,17+;/m1./s1
InChIKeySGCBTDKSTQDESM-FTULMVJFSA-N
XLogP2.64
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 23631914) is (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)CC(CCNC(=O)[C@H](C)CCNC(=O)[C@@H](CCN)C(C)C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SGCBTDKSTQDESM-FTULMVJFSA-N. The full InChI is InChI=1S/C20H39N3O4.C2HF3O2/c1-13(2)12-16(20(26)27)8-11-22-18(24)15(5)7-10-23-19(25)17(6-9-21)14(3)4;3-2(4,5)1(6)7/h13-17H,6-12,21H2,1-5H3,(H,22,24)(H,23,25)(H,26,27);(H,6,7)/t15-,16?,17+;/m1./s1.
What are the key properties of (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 499.57 g/mol, XLogP of 2.64, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(2R)-4-[[(2S)-2-(2-aminoethyl)-3-methylbutanoyl]amino]-2-methylbutanoyl]amino]ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23631914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).