methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate

C20H27N5O5S2 — CID 164673716

IUPACmethyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
SMILESC/C=C(\NC(=O)[C@@H](N)[C@@H](C)O)c1nc(C(=O)N[C@H](c2nc(C(=O)OC)cs2)C(C)C)cs1
InChIInChI=1S/C20H27N5O5S2/c1-6-11(22-17(28)14(21)10(4)26)18-23-12(7-31-18)16(27)25-15(9(2)3)19-24-13(8-32-19)20(29)30-5/h6-10,14-15,26H,21H2,1-5H3,(H,22,28)(H,25,27)/b11-6-/t10-,14+,15+/m1/s1
InChIKeyVEDMQOQXHJMZOV-LBGXBDISSA-N
MW481.60 g/mol
LogP1.70
Rot. Bonds9

About methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate (PubChem CID 164673716) has the molecular formula C20H27N5O5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
PubChem CID164673716
Molecular FormulaC20H27N5O5S2
Molecular Weight481.60 g/mol
Exact Mass481.15
IUPAC Namemethyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
SMILESC/C=C(\NC(=O)[C@@H](N)[C@@H](C)O)c1nc(C(=O)N[C@H](c2nc(C(=O)OC)cs2)C(C)C)cs1
InChIInChI=1S/C20H27N5O5S2/c1-6-11(22-17(28)14(21)10(4)26)18-23-12(7-31-18)16(27)25-15(9(2)3)19-24-13(8-32-19)20(29)30-5/h6-10,14-15,26H,21H2,1-5H3,(H,22,28)(H,25,27)/b11-6-/t10-,14+,15+/m1/s1
InChIKeyVEDMQOQXHJMZOV-LBGXBDISSA-N
XLogP1.70
TPSA156.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1R)-1-hydrazinyl-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
CID 101259998
2-[(1S)-1-[[2-[(1R)-1-[[2-[(1S)-1-[[2-[(1R)-1-hydrazinyl-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
CID 101259997
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
2-[6-(4-bromo-1,3-thiazol-2-yl)-2-[2-[(1S,2R)-2-hydroxy-1-[[2-[1-[[2-[(Z)-1-[[(3R)-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 170246786
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720791
2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720233
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720232
ethyl 2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16719992
ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16720113
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate (CID 164673716) is methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate is C/C=C(\NC(=O)[C@@H](N)[C@@H](C)O)c1nc(C(=O)N[C@H](c2nc(C(=O)OC)cs2)C(C)C)cs1.
What is the InChIKey of methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VEDMQOQXHJMZOV-LBGXBDISSA-N. The full InChI is InChI=1S/C20H27N5O5S2/c1-6-11(22-17(28)14(21)10(4)26)18-23-12(7-31-18)16(27)25-15(9(2)3)19-24-13(8-32-19)20(29)30-5/h6-10,14-15,26H,21H2,1-5H3,(H,22,28)(H,25,27)/b11-6-/t10-,14+,15+/m1/s1.
What are the key properties of methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[[2-[(Z)-1-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]prop-1-enyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 164673716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).