tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C52H78N8O12 — CID 123138654

About tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 123138654) has the molecular formula C52H78N8O12 and a molecular weight of 1007.24 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 123138654
• Molecular Formula: C52H78N8O12
• Molecular Weight: 1007.24 g/mol
• Exact Mass: 1006.57
• IUPAC Name: tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCOc1cc(OCCCN)cc(-c2cccc(-c3cc(OCCCN)cc(OCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3)c2)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H78N8O12/c1-49(2,3)69-45(61)57-43(58-46(62)70-50(4,5)6)55-22-16-26-67-41-31-37(29-39(33-41)65-24-14-20-53)35-18-13-19-36(28-35)38-30-40(66-25-15-21-54)34-42(32-38)68-27-17-23-56-44(59-47(63)71-51(7,8)9)60-48(64)72-52(10,11)12/h13,18-19,28-34H,14-17,20-27,53-54H2,1-12H3,(H2,55,57,58,61,62)(H2,56,59,60,63,64)
• InChIKey: IXDZJHLORVYRKE-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 267.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.24
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 123138654) is tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCOc1cc(OCCCN)cc(-c2cccc(-c3cc(OCCCN)cc(OCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3)c2)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is IXDZJHLORVYRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N8O12/c1-49(2,3)69-45(61)57-43(58-46(62)70-50(4,5)6)55-22-16-26-67-41-31-37(29-39(33-41)65-24-14-20-53)35-18-13-19-36(28-35)38-30-40(66-25-15-21-54)34-42(32-38)68-27-17-23-56-44(59-47(63)71-51(7,8)9)60-48(64)72-52(10,11)12/h13,18-19,28-34H,14-17,20-27,53-54H2,1-12H3,(H2,55,57,58,61,62)(H2,56,59,60,63,64).

What are the key properties of tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 1007.24 g/mol, XLogP of 8.82, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[3-[3-(3-aminopropoxy)-5-[3-[3-(3-aminopropoxy)-5-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]phenyl]phenyl]phenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 123138654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).