(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid

C24H44F3N3O7 — CID 171360871

IUPAC(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H43N3O5.C2HF3O2/c1-11-15(6)20(16(30-10)12-17(26)27)25(9)22(29)18(13(2)3)23-21(28)19(14(4)5)24(7)8;3-2(4,5)1(6)7/h13-16,18-20H,11-12H2,1-10H3,(H,23,28)(H,26,27);(H,6,7)/t15-,16+,18-,19-,20+;/m0./s1
InChIKeyQUIQWXWGYURKKL-MEKJRQNISA-N
MW543.62 g/mol
LogP2.71
Rot. Bonds13

About (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid

(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171360871) has the molecular formula C24H44F3N3O7 and a molecular weight of 543.62 g/mol. Its IUPAC name is (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171360871
Molecular FormulaC24H44F3N3O7
Molecular Weight543.62 g/mol
Exact Mass543.31
IUPAC Name(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H43N3O5.C2HF3O2/c1-11-15(6)20(16(30-10)12-17(26)27)25(9)22(29)18(13(2)3)23-21(28)19(14(4)5)24(7)8;3-2(4,5)1(6)7/h13-16,18-20H,11-12H2,1-10H3,(H,23,28)(H,26,27);(H,6,7)/t15-,16+,18-,19-,20+;/m0./s1
InChIKeyQUIQWXWGYURKKL-MEKJRQNISA-N
XLogP2.71
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid (CID 171360871) is (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QUIQWXWGYURKKL-MEKJRQNISA-N. The full InChI is InChI=1S/C22H43N3O5.C2HF3O2/c1-11-15(6)20(16(30-10)12-17(26)27)25(9)22(29)18(13(2)3)23-21(28)19(14(4)5)24(7)8;3-2(4,5)1(6)7/h13-16,18-20H,11-12H2,1-10H3,(H,23,28)(H,26,27);(H,6,7)/t15-,16+,18-,19-,20+;/m0./s1.
What are the key properties of (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid?
(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 543.62 g/mol, XLogP of 2.71, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171360871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).