tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C38H57N9O9S — CID 165118156

About tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118156) has the molecular formula C38H57N9O9S and a molecular weight of 815.99 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165118156
• Molecular Formula: C38H57N9O9S
• Molecular Weight: 815.99 g/mol
• Exact Mass: 815.40
• IUPAC Name: tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCN(c2ncc(C(=O)Nc3ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)s2)CC1
• InChI: InChI=1S/C38H57N9O9S/c1-35(2,3)53-31(49)42-28(43-32(50)54-36(4,5)6)39-18-17-24-13-15-25(16-14-24)41-27(48)26-23-40-30(57-26)47-21-19-46(20-22-47)29(44-33(51)55-37(7,8)9)45-34(52)56-38(10,11)12/h13-16,23H,17-22H2,1-12H3,(H,41,48)(H,44,45,51,52)(H2,39,42,43,49,50)
• InChIKey: KNXYTCSAANBOFN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 214.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.99
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118156) is tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCN(c2ncc(C(=O)Nc3ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)s2)CC1.

What is the InChIKey of tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is KNXYTCSAANBOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N9O9S/c1-35(2,3)53-31(49)42-28(43-32(50)54-36(4,5)6)39-18-17-24-13-15-25(16-14-24)41-27(48)26-23-40-30(57-26)47-21-19-46(20-22-47)29(44-33(51)55-37(7,8)9)45-34(52)56-38(10,11)12/h13-16,23H,17-22H2,1-12H3,(H,41,48)(H,44,45,51,52)(H2,39,42,43,49,50).

What are the key properties of tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 815.99 g/mol, XLogP of 6.28, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[4-[5-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).