methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate

C22H27N7O7S2 — CID 138857338

About methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 138857338) has the molecular formula C22H27N7O7S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 138857338
• Molecular Formula: C22H27N7O7S2
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.14
• IUPAC Name: methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CNC(=O)CC(=O)C3(NC(=O)OC(C)(C)C)CC3)n2)n1
• InChI: InChI=1S/C22H27N7O7S2/c1-21(2,3)36-20(34)27-22(5-6-22)13(30)7-14(31)24-8-15-25-11(9-37-15)17(32)16(28-29-23)18-26-12(10-38-18)19(33)35-4/h9-10,16-17,32H,5-8H2,1-4H3,(H,24,31)(H,27,34)
• InChIKey: PFFXMUBXCMWOSG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 205.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate (CID 138857338) is methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(N=[N+]=[N-])C(O)c2csc(CNC(=O)CC(=O)C3(NC(=O)OC(C)(C)C)CC3)n2)n1.

What is the InChIKey of methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

The InChIKey is PFFXMUBXCMWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O7S2/c1-21(2,3)36-20(34)27-22(5-6-22)13(30)7-14(31)24-8-15-25-11(9-37-15)17(32)16(28-29-23)18-26-12(10-38-18)19(33)35-4/h9-10,16-17,32H,5-8H2,1-4H3,(H,24,31)(H,27,34).

What are the key properties of methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate?

methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 565.63 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-azido-2-hydroxy-2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 138857338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).