methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate

C21H30N4O7S2 — CID 53261137

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

methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate (PubChem CID 53261137) has the molecular formula C21H30N4O7S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 53261137
• Molecular Formula: C21H30N4O7S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.16
• IUPAC Name: methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)n2)C(C)(C)O)n1
• InChI: InChI=1S/C21H30N4O7S2/c1-10(26)13(24-19(29)32-20(2,3)4)16-22-11(8-33-16)15(27)25-14(21(5,6)30)17-23-12(9-34-17)18(28)31-7/h8-10,13-14,26,30H,1-7H3,(H,24,29)(H,25,27)/t10-,13+,14-/m1/s1
• InChIKey: IGOGKDBDHOROQB-DDTOSNHZSA-N
• XLogP: 2.57
• TPSA: 159.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate (CID 53261137) is methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)n2)C(C)(C)O)n1.

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

The InChIKey is IGOGKDBDHOROQB-DDTOSNHZSA-N. The full InChI is InChI=1S/C21H30N4O7S2/c1-10(26)13(24-19(29)32-20(2,3)4)16-22-11(8-33-16)15(27)25-14(21(5,6)30)17-23-12(9-34-17)18(28)31-7/h8-10,13-14,26,30H,1-7H3,(H,24,29)(H,25,27)/t10-,13+,14-/m1/s1.

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

methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-2-hydroxy-1-[[2-[(1S,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53261137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).