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

C30H47ClN4O8S — CID 118542649

IUPACtert-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
SMILESCC(C)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O[C@H](/C=C/CCCl)CC(=O)NCc1nc(C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C30H47ClN4O8S/c1-18(2)23(34-26(39)30(9,10)35-27(40)43-29(6,7)8)25(38)41-19(13-11-12-14-31)15-21(36)32-16-22-33-20(17-44-22)24(37)42-28(3,4)5/h11,13,17-19,23H,12,14-16H2,1-10H3,(H,32,36)(H,34,39)(H,35,40)/b13-11+/t19-,23+/m1/s1
InChIKeyCDJXLHVJJXAMGA-ZYIIHBPXSA-N
MW659.25 g/mol
LogP4.65
Rot. Bonds14

About 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

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 (PubChem CID 118542649) has the molecular formula C30H47ClN4O8S and a molecular weight of 659.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118542649
Molecular FormulaC30H47ClN4O8S
Molecular Weight659.25 g/mol
Exact Mass658.28
IUPAC Nametert-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
SMILESCC(C)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O[C@H](/C=C/CCCl)CC(=O)NCc1nc(C(=O)OC(C)(C)C)cs1
InChIInChI=1S/C30H47ClN4O8S/c1-18(2)23(34-26(39)30(9,10)35-27(40)43-29(6,7)8)25(38)41-19(13-11-12-14-31)15-21(36)32-16-22-33-20(17-44-22)24(37)42-28(3,4)5/h11,13,17-19,23H,12,14-16H2,1-10H3,(H,32,36)(H,34,39)(H,35,40)/b13-11+/t19-,23+/m1/s1
InChIKeyCDJXLHVJJXAMGA-ZYIIHBPXSA-N
XLogP4.65
TPSA162.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.25
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

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
CID 158001982
(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
[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118542646
tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate
CID 144970263
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 119887590
2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123173495
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 69237592
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123517406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O[C@H](/C=C/CCCl)CC(=O)NCc1nc(C(=O)OC(C)(C)C)cs1.
What is the InChIKey of 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?
The InChIKey is CDJXLHVJJXAMGA-ZYIIHBPXSA-N. The full InChI is InChI=1S/C30H47ClN4O8S/c1-18(2)23(34-26(39)30(9,10)35-27(40)43-29(6,7)8)25(38)41-19(13-11-12-14-31)15-21(36)32-16-22-33-20(17-44-22)24(37)42-28(3,4)5/h11,13,17-19,23H,12,14-16H2,1-10H3,(H,32,36)(H,34,39)(H,35,40)/b13-11+/t19-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 659.25 g/mol, XLogP of 4.65, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118542649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).