tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate

C84H131N15O24 — CID 91121763

IUPACtert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)NCCOc1cccc(-c2ccc(-c3cccc(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3OCCNC(C)=NC(=O)OC(C)(C)C)c(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2OCCNC(C)=NC(=O)OC(C)(C)C)c1OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C84H131N15O24/c1-51(91-67(100)115-76(4,5)6)85-39-45-109-58-35-31-34-55(61(58)112-49-43-89-65(96-72(105)120-81(19,20)21)97-73(106)121-82(22,23)24)56-37-38-57(63(62(56)113-48-41-87-53(3)93-69(102)117-78(10,11)12)114-50-44-90-66(98-74(107)122-83(25,26)27)99-75(108)123-84(28,29)30)54-33-32-36-59(60(54)111-47-40-86-52(2)92-68(101)116-77(7,8)9)110-46-42-88-64(94-70(103)118-79(13,14)15)95-71(104)119-80(16,17)18/h31-38H,39-50H2,1-30H3,(H,85,91,100)(H,86,92,101)(H,87,93,102)(H2,88,94,95,103,104)(H2,89,96,97,105,106)(H2,90,98,99,107,108)
InChIKeyRBXRSRHHBGWJTM-UHFFFAOYSA-N
MW1735.05 g/mol
LogP14.34
Rot. Bonds26

About tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate

tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate (PubChem CID 91121763) has the molecular formula C84H131N15O24 and a molecular weight of 1735.05 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate
PubChem CID91121763
Molecular FormulaC84H131N15O24
Molecular Weight1735.05 g/mol
Exact Mass1733.95
IUPAC Nametert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate
SMILESCC(=NC(=O)OC(C)(C)C)NCCOc1cccc(-c2ccc(-c3cccc(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3OCCNC(C)=NC(=O)OC(C)(C)C)c(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2OCCNC(C)=NC(=O)OC(C)(C)C)c1OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C84H131N15O24/c1-51(91-67(100)115-76(4,5)6)85-39-45-109-58-35-31-34-55(61(58)112-49-43-89-65(96-72(105)120-81(19,20)21)97-73(106)121-82(22,23)24)56-37-38-57(63(62(56)113-48-41-87-53(3)93-69(102)117-78(10,11)12)114-50-44-90-66(98-74(107)122-83(25,26)27)99-75(108)123-84(28,29)30)54-33-32-36-59(60(54)111-47-40-86-52(2)92-68(101)116-77(7,8)9)110-46-42-88-64(94-70(103)118-79(13,14)15)95-71(104)119-80(16,17)18/h31-38H,39-50H2,1-30H3,(H,85,91,100)(H,86,92,101)(H,87,93,102)(H2,88,94,95,103,104)(H2,89,96,97,105,106)(H2,90,98,99,107,108)
InChIKeyRBXRSRHHBGWJTM-UHFFFAOYSA-N
XLogP14.34
TPSA474.51 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.05
LogP ≤ 514.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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'}

Analyze tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate (CID 91121763) is tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate is CC(=NC(=O)OC(C)(C)C)NCCOc1cccc(-c2ccc(-c3cccc(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3OCCNC(C)=NC(=O)OC(C)(C)C)c(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2OCCNC(C)=NC(=O)OC(C)(C)C)c1OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate?
The InChIKey is RBXRSRHHBGWJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H131N15O24/c1-51(91-67(100)115-76(4,5)6)85-39-45-109-58-35-31-34-55(61(58)112-49-43-89-65(96-72(105)120-81(19,20)21)97-73(106)121-82(22,23)24)56-37-38-57(63(62(56)113-48-41-87-53(3)93-69(102)117-78(10,11)12)114-50-44-90-66(98-74(107)122-83(25,26)27)99-75(108)123-84(28,29)30)54-33-32-36-59(60(54)111-47-40-86-52(2)92-68(101)116-77(7,8)9)110-46-42-88-64(94-70(103)118-79(13,14)15)95-71(104)119-80(16,17)18/h31-38H,39-50H2,1-30H3,(H,85,91,100)(H,86,92,101)(H,87,93,102)(H2,88,94,95,103,104)(H2,89,96,97,105,106)(H2,90,98,99,107,108).
What are the key properties of tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate?
tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate has a molecular weight of 1735.05 g/mol, XLogP of 14.34, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-3-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-4-[3-[2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]-2-[2-[[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]amino]ethoxy]phenyl]phenoxy]ethylamino]ethylidene]carbamate is sourced from PubChem (CID 91121763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).