2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate

C26H39N5O8S — CID 170253200

About 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate

2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate (PubChem CID 170253200) has the molecular formula C26H39N5O8S and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate
• PubChem CID: 170253200
• Molecular Formula: C26H39N5O8S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.25
• IUPAC Name: 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate
• SMILES: CC(C)COC(=O)C1(O/N=C(\C(=O)N[C@H]2CONC2=O)c2csc(NC(=O)OC(C)(C)C)n2)CCC(C)(C)CC1
• InChI: InChI=1S/C26H39N5O8S/c1-15(2)12-36-21(34)26(10-8-25(6,7)9-11-26)39-30-18(20(33)27-16-13-37-31-19(16)32)17-14-40-22(28-17)29-23(35)38-24(3,4)5/h14-16H,8-13H2,1-7H3,(H,27,33)(H,31,32)(H,28,29,35)/b30-18-/t16-/m0/s1
• InChIKey: SLXCJCLXDQHAAI-WVQFBCARSA-N
• XLogP: 3.30
• TPSA: 166.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate?

The IUPAC name of 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate (CID 170253200) is 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate?

The canonical SMILES for 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate is CC(C)COC(=O)C1(O/N=C(\C(=O)N[C@H]2CONC2=O)c2csc(NC(=O)OC(C)(C)C)n2)CCC(C)(C)CC1.

What is the InChIKey of 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate?

The InChIKey is SLXCJCLXDQHAAI-WVQFBCARSA-N. The full InChI is InChI=1S/C26H39N5O8S/c1-15(2)12-36-21(34)26(10-8-25(6,7)9-11-26)39-30-18(20(33)27-16-13-37-31-19(16)32)17-14-40-22(28-17)29-23(35)38-24(3,4)5/h14-16H,8-13H2,1-7H3,(H,27,33)(H,31,32)(H,28,29,35)/b30-18-/t16-/m0/s1.

What are the key properties of 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate?

2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate has a molecular weight of 581.69 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4,4-dimethyl-1-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(4S)-3-oxo-1,2-oxazolidin-4-yl]amino]ethylidene]amino]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 170253200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).