tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate

C41H63BN6O9 — CID 142215686

IUPACtert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate
SMILESC=C(/C=C\C(=C/C)CCCN/C(=B/OC#N)NC(=O)OC(C)(C)C)OCCCCCOc1ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H63BN6O9/c1-12-31(17-16-25-44-34(42-54-29-43)46-36(49)55-39(3,4)5)19-18-30(2)52-27-14-13-15-28-53-33-22-20-32(21-23-33)24-26-45-35(47-37(50)56-40(6,7)8)48-38(51)57-41(9,10)11/h12,18-23,44H,2,13-17,24-28H2,1,3-11H3,(H,46,49)(H2,45,47,48,50,51)/b19-18-,31-12-
InChIKeyACNSTYLVKUWHHJ-JVMGDJCLSA-N
MW794.80 g/mol
LogP7.32
Rot. Bonds20

About tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate

tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate (PubChem CID 142215686) has the molecular formula C41H63BN6O9 and a molecular weight of 794.80 g/mol. Its IUPAC name is tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate
PubChem CID142215686
Molecular FormulaC41H63BN6O9
Molecular Weight794.80 g/mol
Exact Mass794.47
IUPAC Nametert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate
SMILESC=C(/C=C\C(=C/C)CCCN/C(=B/OC#N)NC(=O)OC(C)(C)C)OCCCCCOc1ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H63BN6O9/c1-12-31(17-16-25-44-34(42-54-29-43)46-36(49)55-39(3,4)5)19-18-30(2)52-27-14-13-15-28-53-33-22-20-32(21-23-33)24-26-45-35(47-37(50)56-40(6,7)8)48-38(51)57-41(9,10)11/h12,18-23,44H,2,13-17,24-28H2,1,3-11H3,(H,46,49)(H2,45,47,48,50,51)/b19-18-,31-12-
InChIKeyACNSTYLVKUWHHJ-JVMGDJCLSA-N
XLogP7.32
TPSA190.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.80
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216
tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate
CID 143824702
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[3-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423
tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate
CID 144860217
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
CID 163441160
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate
CID 67719049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate?
The IUPAC name of tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate (CID 142215686) is tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate?
The canonical SMILES for tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate is C=C(/C=C\C(=C/C)CCCN/C(=B/OC#N)NC(=O)OC(C)(C)C)OCCCCCOc1ccc(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate?
The InChIKey is ACNSTYLVKUWHHJ-JVMGDJCLSA-N. The full InChI is InChI=1S/C41H63BN6O9/c1-12-31(17-16-25-44-34(42-54-29-43)46-36(49)55-39(3,4)5)19-18-30(2)52-27-14-13-15-28-53-33-22-20-32(21-23-33)24-26-45-35(47-37(50)56-40(6,7)8)48-38(51)57-41(9,10)11/h12,18-23,44H,2,13-17,24-28H2,1,3-11H3,(H,46,49)(H2,45,47,48,50,51)/b19-18-,31-12-.
What are the key properties of tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate?
tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate has a molecular weight of 794.80 g/mol, XLogP of 7.32, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate is sourced from PubChem (CID 142215686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).