(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

C21H29ClN4O5S2 — CID 158001982

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
SMILESCC(C)[C@H](N)C(=O)O[C@H](C=CCCCl)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1
InChIInChI=1S/C21H29ClN4O5S2/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/h4,6,10,12-13,17H,5,7-9,11,23H2,1-3H3,(H,24,27)(H,29,30)/t13-,17+,21+/m1/s1
InChIKeyYTUQWOVLQLBELV-JRQSSSKMSA-N
MW517.07 g/mol
LogP2.57
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

(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 (PubChem CID 158001982) has the molecular formula C21H29ClN4O5S2 and a molecular weight of 517.07 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.

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
PubChem CID158001982
Molecular FormulaC21H29ClN4O5S2
Molecular Weight517.07 g/mol
Exact Mass516.13
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
SMILESCC(C)[C@H](N)C(=O)O[C@H](C=CCCCl)CC(=O)NCc1nc(C2=N[C@](C)(C(=O)O)CS2)cs1
InChIInChI=1S/C21H29ClN4O5S2/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/h4,6,10,12-13,17H,5,7-9,11,23H2,1-3H3,(H,24,27)(H,29,30)/t13-,17+,21+/m1/s1
InChIKeyYTUQWOVLQLBELV-JRQSSSKMSA-N
XLogP2.57
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate
CID 145152517
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid
CID 91033143
(4S)-2-[2-[[[(3S)-3-(2-amino-3-methylbutanoyl)oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid
CID 91288346
tert-butyl 2-[[[(E,3S)-7-chloro-3-[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]oxyhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 118542649
methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate
CID 70260133
[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate
CID 91180235
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;dichloromethane;(Z)-hept-3-enal;(Z,4R)-4-hydroxydec-6-en-2-one;(Z,3R)-3-hydroxy-1-[(4R)-4-iminoboranyl-2-sulfanylidene-1,3-thiazolidin-3-yl]non-5-en-1-one;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid;[(Z)-non-5-en-3-yl] (2S)-2,3-dimethylbutanoate;[(Z)-non-5-en-3-yl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carbonyl]amino]butanoate
CID 157207605
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468
(4S)-2-[2-[[[(E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoyl]amino]methyl]-1,3-oxazol-4-yl]-4-methyl-5H-1,3-oxazole-4-carboxylic acid;(5S,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 158220062
(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 158032474

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?
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 (CID 158001982) 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.
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?
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 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.
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?
The InChIKey is YTUQWOVLQLBELV-JRQSSSKMSA-N. The full InChI is InChI=1S/C21H29ClN4O5S2/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/h4,6,10,12-13,17H,5,7-9,11,23H2,1-3H3,(H,24,27)(H,29,30)/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?
(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 has a molecular weight of 517.07 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 158001982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).