(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C23H30ClF3N4O7S2 — CID 158001981

IUPAC(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)O[C@H](C=CCCCl)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29ClN4O5S2.C2HF3O2/c1-12(2)17(23)19(28)31-13(6-4-5-7-22)8-15(27)24-9-16-25-14(10-32-16)18-26-21(3,11-33-18)20(29)30;3-2(4,5)1(6)7/h4,6,10,12-13,17H,5,7-9,11,23H2,1-3H3,(H,24,27)(H,29,30);(H,6,7)/t13-,17+,21+;/m1./s1
InChIKeyFDVNUDOYWXJUBB-YSBQDGKGSA-N
MW631.10 g/mol
LogP3.20
Rot. Bonds12

About (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 158001981) has the molecular formula C23H30ClF3N4O7S2 and a molecular weight of 631.10 g/mol. Its IUPAC name is (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID158001981
Molecular FormulaC23H30ClF3N4O7S2
Molecular Weight631.10 g/mol
Exact Mass630.12
IUPAC Name(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)O[C@H](C=CCCCl)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29ClN4O5S2.C2HF3O2/c1-12(2)17(23)19(28)31-13(6-4-5-7-22)8-15(27)24-9-16-25-14(10-32-16)18-26-21(3,11-33-18)20(29)30;3-2(4,5)1(6)7/h4,6,10,12-13,17H,5,7-9,11,23H2,1-3H3,(H,24,27)(H,29,30);(H,6,7)/t13-,17+,21+;/m1./s1
InChIKeyFDVNUDOYWXJUBB-YSBQDGKGSA-N
XLogP3.20
TPSA181.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.10
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 158001981) is (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)O[C@H](C=CCCCl)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FDVNUDOYWXJUBB-YSBQDGKGSA-N. The full InChI is InChI=1S/C21H29ClN4O5S2.C2HF3O2/c1-12(2)17(23)19(28)31-13(6-4-5-7-22)8-15(27)24-9-16-25-14(10-32-16)18-26-21(3,11-33-18)20(29)30;3-2(4,5)1(6)7/h4,6,10,12-13,17H,5,7-9,11,23H2,1-3H3,(H,24,27)(H,29,30);(H,6,7)/t13-,17+,21+;/m1./s1.
What are the key properties of (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 631.10 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158001981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).