(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C22H30F3N7O8 — CID 44607479

IUPAC(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)Nc1c(-c2ncc(CN3CCOCC3)[nH]2)ncn1CC(=O)N[C@@H](CO)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N7O6.C2HF3O2/c1-12(2)19(30)25-18-16(17-21-7-13(23-17)8-26-3-5-33-6-4-26)22-11-27(18)9-15(29)24-14(10-28)20(31)32;3-2(4,5)1(6)7/h7,11-12,14,28H,3-6,8-10H2,1-2H3,(H,21,23)(H,24,29)(H,25,30)(H,31,32);(H,6,7)/t14-;/m0./s1
InChIKeyANAUMDJCZAZKDP-UQKRIMTDSA-N
MW577.52 g/mol
LogP-0.11
Rot. Bonds10

About (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44607479) has the molecular formula C22H30F3N7O8 and a molecular weight of 577.52 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID44607479
Molecular FormulaC22H30F3N7O8
Molecular Weight577.52 g/mol
Exact Mass577.21
IUPAC Name(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)Nc1c(-c2ncc(CN3CCOCC3)[nH]2)ncn1CC(=O)N[C@@H](CO)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N7O6.C2HF3O2/c1-12(2)19(30)25-18-16(17-21-7-13(23-17)8-26-3-5-33-6-4-26)22-11-27(18)9-15(29)24-14(10-28)20(31)32;3-2(4,5)1(6)7/h7,11-12,14,28H,3-6,8-10H2,1-2H3,(H,21,23)(H,24,29)(H,25,30)(H,31,32);(H,6,7)/t14-;/m0./s1
InChIKeyANAUMDJCZAZKDP-UQKRIMTDSA-N
XLogP-0.11
TPSA212.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886331
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[1-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]-7-oxononyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 73015214
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154891600
(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoic acid
CID 90040549
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea
CID 90823270
(2S)-2-(methylamino)-3-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 67670933
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
(2S)-N-[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138666689
N-[2-(2-methylpropanoyl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]-2-morpholin-4-ylacetamide
CID 176581624
(2S)-N-[(2S)-1-[[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 86715358
(2S)-N-[(2R)-1-[[(4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 169435721
3-[4-(methoxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956106

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 44607479) is (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)C(=O)Nc1c(-c2ncc(CN3CCOCC3)[nH]2)ncn1CC(=O)N[C@@H](CO)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ANAUMDJCZAZKDP-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H29N7O6.C2HF3O2/c1-12(2)19(30)25-18-16(17-21-7-13(23-17)8-26-3-5-33-6-4-26)22-11-27(18)9-15(29)24-14(10-28)20(31)32;3-2(4,5)1(6)7/h7,11-12,14,28H,3-6,8-10H2,1-2H3,(H,21,23)(H,24,29)(H,25,30)(H,31,32);(H,6,7)/t14-;/m0./s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 577.52 g/mol, XLogP of -0.11, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-[5-(2-methylpropanoylamino)-4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]imidazol-1-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44607479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).