tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C47H63N9O8 — CID 170665169

About tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 170665169) has the molecular formula C47H63N9O8 and a molecular weight of 882.08 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 170665169
• Molecular Formula: C47H63N9O8
• Molecular Weight: 882.08 g/mol
• Exact Mass: 881.48
• IUPAC Name: tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: Cc1cc(-c2cn(-c3ccc(C4=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)cc3)nn2)ccc1C1=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C47H63N9O8/c1-30-28-34(16-19-36(30)33-22-26-55(27-23-33)39(50-42(59)63-46(8,9)10)51-43(60)64-47(11,12)13)37-29-56(53-52-37)35-17-14-31(15-18-35)32-20-24-54(25-21-32)38(48-40(57)61-44(2,3)4)49-41(58)62-45(5,6)7/h14-20,22,28-29H,21,23-27H2,1-13H3,(H,48,49,57,58)(H,50,51,59,60)
• InChIKey: OOOKWXVRSJCFJI-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 191.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 170665169) is tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(-c2cn(-c3ccc(C4=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)cc3)nn2)ccc1C1=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is OOOKWXVRSJCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N9O8/c1-30-28-34(16-19-36(30)33-22-26-55(27-23-33)39(50-42(59)63-46(8,9)10)51-43(60)64-47(11,12)13)37-29-56(53-52-37)35-17-14-31(15-18-35)32-20-24-54(25-21-32)38(48-40(57)61-44(2,3)4)49-41(58)62-45(5,6)7/h14-20,22,28-29H,21,23-27H2,1-13H3,(H,48,49,57,58)(H,50,51,59,60).

What are the key properties of tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 882.08 g/mol, XLogP of 9.05, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[4-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methylphenyl]triazol-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 170665169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).