tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C52H78N10O15 — CID 160679677

IUPACtert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCOc1ccc(C#N)cc1-c1cccc(OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)c1OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C52H78N10O15/c1-47(2,3)72-41(63)57-38(54)60(44(66)75-50(10,11)12)24-27-69-35-23-22-32(31-53)30-34(35)33-20-19-21-36(70-28-25-61(45(67)76-51(13,14)15)39(55)58-42(64)73-48(4,5)6)37(33)71-29-26-62(46(68)77-52(16,17)18)40(56)59-43(65)74-49(7,8)9/h19-23,30H,24-29H2,1-18H3,(H2,54,57,63)(H2,55,58,64)(H2,56,59,65)
InChIKeyRNZACHZVLIWMHJ-UHFFFAOYSA-N
MW1083.25 g/mol
LogP9.45
Rot. Bonds13

About tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 160679677) has the molecular formula C52H78N10O15 and a molecular weight of 1083.25 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID160679677
Molecular FormulaC52H78N10O15
Molecular Weight1083.25 g/mol
Exact Mass1082.56
IUPAC Nametert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCOc1ccc(C#N)cc1-c1cccc(OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)c1OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C52H78N10O15/c1-47(2,3)72-41(63)57-38(54)60(44(66)75-50(10,11)12)24-27-69-35-23-22-32(31-53)30-34(35)33-20-19-21-36(70-28-25-61(45(67)76-51(13,14)15)39(55)58-42(64)73-48(4,5)6)37(33)71-29-26-62(46(68)77-52(16,17)18)40(56)59-43(65)74-49(7,8)9/h19-23,30H,24-29H2,1-18H3,(H2,54,57,63)(H2,55,58,64)(H2,56,59,65)
InChIKeyRNZACHZVLIWMHJ-UHFFFAOYSA-N
XLogP9.45
TPSA326.64 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.25
LogP ≤ 59.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 160679677) is tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCOc1ccc(C#N)cc1-c1cccc(OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)c1OCCN(C(=O)OC(C)(C)C)/C(=N/[H])NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is RNZACHZVLIWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N10O15/c1-47(2,3)72-41(63)57-38(54)60(44(66)75-50(10,11)12)24-27-69-35-23-22-32(31-53)30-34(35)33-20-19-21-36(70-28-25-61(45(67)76-51(13,14)15)39(55)58-42(64)73-48(4,5)6)37(33)71-29-26-62(46(68)77-52(16,17)18)40(56)59-43(65)74-49(7,8)9/h19-23,30H,24-29H2,1-18H3,(H2,54,57,63)(H2,55,58,64)(H2,56,59,65).
What are the key properties of tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 1083.25 g/mol, XLogP of 9.45, 13 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 160679677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).