tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate

C49H69N7O10 — CID 145198541

About tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate

tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate (PubChem CID 145198541) has the molecular formula C49H69N7O10 and a molecular weight of 916.13 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate
• PubChem CID: 145198541
• Molecular Formula: C49H69N7O10
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.51
• IUPAC Name: tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCCN(C(=O)OC(C)(C)C)C(=Nc2ccccc2)N(CCCCOc2ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C49H69N7O10/c1-46(2,3)63-42(57)53-39(50)34-22-26-37(27-23-34)61-32-18-16-30-55(44(59)65-48(7,8)9)41(52-36-20-14-13-15-21-36)56(45(60)66-49(10,11)12)31-17-19-33-62-38-28-24-35(25-29-38)40(51)54-43(58)64-47(4,5)6/h13-15,20-29H,16-19,30-33H2,1-12H3,(H2,50,53,57)(H2,51,54,58)
• InChIKey: HZUUVQXXTQYUEF-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 214.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	10.57
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': '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-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate (CID 145198541) is tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCCN(C(=O)OC(C)(C)C)C(=Nc2ccccc2)N(CCCCOc2ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate?

The InChIKey is HZUUVQXXTQYUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69N7O10/c1-46(2,3)63-42(57)53-39(50)34-22-26-37(27-23-34)61-32-18-16-30-55(44(59)65-48(7,8)9)41(52-36-20-14-13-15-21-36)56(45(60)66-49(10,11)12)31-17-19-33-62-38-28-24-35(25-29-38)40(51)54-43(58)64-47(4,5)6/h13-15,20-29H,16-19,30-33H2,1-12H3,(H2,50,53,57)(H2,51,54,58).

What are the key properties of tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate?

tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate has a molecular weight of 916.13 g/mol, XLogP of 10.57, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate is sourced from PubChem (CID 145198541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).