tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate

C46H63F2N9O6 — CID 123147289

About tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate

tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate (PubChem CID 123147289) has the molecular formula C46H63F2N9O6 and a molecular weight of 876.06 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate
• PubChem CID: 123147289
• Molecular Formula: C46H63F2N9O6
• Molecular Weight: 876.06 g/mol
• Exact Mass: 875.49
• IUPAC Name: tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate
• SMILES: [H]/N=C/N(C(=O)NC(C(C)C)C(C)OCCCNC(=O)OC(C)(C)C)c1ccc(N2CCN(c3ccc(OCC4COC(C/N=C/N=C/N)(c5ccc(F)cc5F)C4)cc3)CC2)cc1
• InChI: InChI=1S/C46H63F2N9O6/c1-32(2)42(33(3)60-23-7-18-53-44(59)63-45(4,5)6)54-43(58)57(30-50)38-11-9-36(10-12-38)55-19-21-56(22-20-55)37-13-15-39(16-14-37)61-26-34-25-46(62-27-34,28-51-31-52-29-49)40-17-8-35(47)24-41(40)48/h8-17,24,29-34,42,50H,7,18-23,25-28H2,1-6H3,(H,53,59)(H,54,58)(H2,49,51,52)/b50-30+
• InChIKey: XDRDYFGJNIGGIJ-LAYPYKRHSA-N
• XLogP: 7.09
• TPSA: 179.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.06
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate (CID 123147289) is tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate is [H]/N=C/N(C(=O)NC(C(C)C)C(C)OCCCNC(=O)OC(C)(C)C)c1ccc(N2CCN(c3ccc(OCC4COC(C/N=C/N=C/N)(c5ccc(F)cc5F)C4)cc3)CC2)cc1.

What is the InChIKey of tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate?

The InChIKey is XDRDYFGJNIGGIJ-LAYPYKRHSA-N. The full InChI is InChI=1S/C46H63F2N9O6/c1-32(2)42(33(3)60-23-7-18-53-44(59)63-45(4,5)6)54-43(58)57(30-50)38-11-9-36(10-12-38)55-19-21-56(22-20-55)37-13-15-39(16-14-37)61-26-34-25-46(62-27-34,28-51-31-52-29-49)40-17-8-35(47)24-41(40)48/h8-17,24,29-34,42,50H,7,18-23,25-28H2,1-6H3,(H,53,59)(H,54,58)(H2,49,51,52)/b50-30+.

What are the key properties of tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate?

tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate has a molecular weight of 876.06 g/mol, XLogP of 7.09, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[[4-[4-[4-[[5-[[(aminomethylideneamino)methylideneamino]methyl]-5-(2,4-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-methanimidoylcarbamoyl]amino]-4-methylpentan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 123147289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).