tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate

C26H31N3O7S — CID 130406549

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 130406549) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
• PubChem CID: 130406549
• Molecular Formula: C26H31N3O7S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.19
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NN(Cc1scnc1-c1occc(=O)c1OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31N3O7S/c1-25(2,3)35-23(31)28-29(24(32)36-26(4,5)6)14-19-20(27-16-37-19)22-21(18(30)12-13-33-22)34-15-17-10-8-7-9-11-17/h7-13,16H,14-15H2,1-6H3,(H,28,31)
• InChIKey: SKBCAKGPFOZICF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 120.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate (CID 130406549) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NN(Cc1scnc1-c1occc(=O)c1OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate?

The InChIKey is SKBCAKGPFOZICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-25(2,3)35-23(31)28-29(24(32)36-26(4,5)6)14-19-20(27-16-37-19)22-21(18(30)12-13-33-22)34-15-17-10-8-7-9-11-17/h7-13,16H,14-15H2,1-6H3,(H,28,31).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 529.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 130406549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).