methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate

C20H28N4O5S2 — CID 62706166

About methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate (PubChem CID 62706166) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 62706166
• Molecular Formula: C20H28N4O5S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.15
• IUPAC Name: methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)c1nc(C(=O)OC)cs1
• InChI: InChI=1S/C20H28N4O5S2/c1-7-11(2)15(17-23-13(10-31-17)18(26)28-6)24-16(25)12-9-30-14(22-12)8-21-19(27)29-20(3,4)5/h9-11,15H,7-8H2,1-6H3,(H,21,27)(H,24,25)/t11-,15-/m0/s1
• InChIKey: GEXMDVDXNBUCOS-NHYWBVRUSA-N
• XLogP: 3.93
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate (CID 62706166) is methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate is CC[C@H](C)[C@H](NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)c1nc(C(=O)OC)cs1.

What is the InChIKey of methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate?

The InChIKey is GEXMDVDXNBUCOS-NHYWBVRUSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-7-11(2)15(17-23-13(10-31-17)18(26)28-6)24-16(25)12-9-30-14(22-12)8-21-19(27)29-20(3,4)5/h9-11,15H,7-8H2,1-6H3,(H,21,27)(H,24,25)/t11-,15-/m0/s1.

What are the key properties of methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate?

methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2S)-2-methyl-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]butyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 62706166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).