tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C48H80N8O11 — CID 134554323

About tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 134554323) has the molecular formula C48H80N8O11 and a molecular weight of 945.21 g/mol. Its IUPAC name is tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 134554323
• Molecular Formula: C48H80N8O11
• Molecular Weight: 945.21 g/mol
• Exact Mass: 944.59
• IUPAC Name: tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CN1CCCN=C1c1ccc(OCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N(CCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C48H80N8O11/c1-44(2,3)63-39(57)51-37(52-40(58)64-45(4,5)6)50-28-21-19-17-18-20-22-31-55(42(60)66-47(10,11)12)38(53-41(59)65-46(7,8)9)56(43(61)67-48(13,14)15)32-33-62-35-26-24-34(25-27-35)36-49-29-23-30-54(36)16/h24-27H,17-23,28-33H2,1-16H3,(H2,50,51,52,57,58)/b53-38-
• InChIKey: QUGSDTQADYNPSI-KFLOWPJDSA-N
• XLogP: 9.66
• TPSA: 211.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.21
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 134554323) is tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CN1CCCN=C1c1ccc(OCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N(CCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is QUGSDTQADYNPSI-KFLOWPJDSA-N. The full InChI is InChI=1S/C48H80N8O11/c1-44(2,3)63-39(57)51-37(52-40(58)64-45(4,5)6)50-28-21-19-17-18-20-22-31-55(42(60)66-47(10,11)12)38(53-41(59)65-46(7,8)9)56(43(61)67-48(13,14)15)32-33-62-35-26-24-34(25-27-35)36-49-29-23-30-54(36)16/h24-27H,17-23,28-33H2,1-16H3,(H2,50,51,52,57,58)/b53-38-.

What are the key properties of tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 945.21 g/mol, XLogP of 9.66, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octyl]-N-[(Z)-N-[2-[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)phenoxy]ethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 134554323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).