tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate

C26H38N4O7S2 — CID 176600222

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 176600222) has the molecular formula C26H38N4O7S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
• PubChem CID: 176600222
• Molecular Formula: C26H38N4O7S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.22
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)c1csc(CCc2csc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C26H38N4O7S2/c1-24(2,3)35-21(32)27-12-18(31)17-15-39-19(29-17)11-10-16-14-38-20(28-16)13-30(22(33)36-25(4,5)6)23(34)37-26(7,8)9/h14-15H,10-13H2,1-9H3,(H,27,32)
• InChIKey: DEWREIVIOSZNNN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate (CID 176600222) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1csc(CCc2csc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)n1.

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

The InChIKey is DEWREIVIOSZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O7S2/c1-24(2,3)35-21(32)27-12-18(31)17-15-39-19(29-17)11-10-16-14-38-20(28-16)13-30(22(33)36-25(4,5)6)23(34)37-26(7,8)9/h14-15H,10-13H2,1-9H3,(H,27,32).

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 582.75 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 176600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).