tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C42H53N3O7 — CID 173498707

About tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 173498707) has the molecular formula C42H53N3O7 and a molecular weight of 711.90 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 173498707
• Molecular Formula: C42H53N3O7
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.39
• IUPAC Name: tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cccc(Cc2ccc3c(c2-c2c4c(cc(C=O)c2OCCOC)CCCC4)CCCC3)c1
• InChI: InChI=1S/C42H53N3O7/c1-41(2,3)51-39(47)44-38(43)45(40(48)52-42(4,5)6)32-16-12-13-27(24-32)23-30-20-19-28-14-8-10-17-33(28)35(30)36-34-18-11-9-15-29(34)25-31(26-46)37(36)50-22-21-49-7/h12-13,16,19-20,24-26H,8-11,14-15,17-18,21-23H2,1-7H3,(H2,43,44,47)
• InChIKey: PLSOYSQBGSWXET-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 127.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 173498707) is tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cccc(Cc2ccc3c(c2-c2c4c(cc(C=O)c2OCCOC)CCCC4)CCCC3)c1.

What is the InChIKey of tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is PLSOYSQBGSWXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O7/c1-41(2,3)51-39(47)44-38(43)45(40(48)52-42(4,5)6)32-16-12-13-27(24-32)23-30-20-19-28-14-8-10-17-33(28)35(30)36-34-18-11-9-15-29(34)25-31(26-46)37(36)50-22-21-49-7/h12-13,16,19-20,24-26H,8-11,14-15,17-18,21-23H2,1-7H3,(H2,43,44,47).

What are the key properties of tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 711.90 g/mol, XLogP of 8.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-[3-formyl-2-(2-methoxyethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173498707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).