tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H56N4O5 — CID 174013281

IUPACtert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC/C=C(/N=C/C=C(C)/C(/C=C/CC)=C1\CCC\C1=C(\C)NCc1cccc(C(=O)NC)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H56N4O5/c1-12-14-20-31(33-22-16-21-32(33)28(4)42-26-29-18-15-19-30(25-29)35(44)40-11)27(3)23-24-41-34(17-13-2)43(36(45)47-38(5,6)7)37(46)48-39(8,9)10/h14-15,17-20,23-25,42H,12-13,16,21-22,26H2,1-11H3,(H,40,44)/b20-14+,27-23+,32-28+,33-31+,34-17-,41-24?
InChIKeyHAWWASOVOIPIIF-PYZSJCCVSA-N
MW660.90 g/mol
LogP9.30
Rot. Bonds11

About tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 174013281) has the molecular formula C39H56N4O5 and a molecular weight of 660.90 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID174013281
Molecular FormulaC39H56N4O5
Molecular Weight660.90 g/mol
Exact Mass660.43
IUPAC Nametert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC/C=C(/N=C/C=C(C)/C(/C=C/CC)=C1\CCC\C1=C(\C)NCc1cccc(C(=O)NC)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H56N4O5/c1-12-14-20-31(33-22-16-21-32(33)28(4)42-26-29-18-15-19-30(25-29)35(44)40-11)27(3)23-24-41-34(17-13-2)43(36(45)47-38(5,6)7)37(46)48-39(8,9)10/h14-15,17-20,23-25,42H,12-13,16,21-22,26H2,1-11H3,(H,40,44)/b20-14+,27-23+,32-28+,33-31+,34-17-,41-24?
InChIKeyHAWWASOVOIPIIF-PYZSJCCVSA-N
XLogP9.30
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide
CID 164525763
tert-butyl N-[(Z)-1-[(Z)-[(2E,4Z,5E)-4-[(3E)-3-[1-[[3-[cyclopropylidene(hydroxy)methyl]-4-phosphanylphenyl]methylamino]ethylidene]oxolan-2-ylidene]-3-methylocta-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164525759
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
3-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-methylbenzamide
CID 119719976
tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111631924
1-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-N-propan-2-ylcyclohexane-1,2-dicarboxamide
CID 165121814
N-methyl-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940417
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
3-ethyl-N-methylbenzamide
CID 59115297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 174013281) is tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC/C=C(/N=C/C=C(C)/C(/C=C/CC)=C1\CCC\C1=C(\C)NCc1cccc(C(=O)NC)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HAWWASOVOIPIIF-PYZSJCCVSA-N. The full InChI is InChI=1S/C39H56N4O5/c1-12-14-20-31(33-22-16-21-32(33)28(4)42-26-29-18-15-19-30(25-29)35(44)40-11)27(3)23-24-41-34(17-13-2)43(36(45)47-38(5,6)7)37(46)48-39(8,9)10/h14-15,17-20,23-25,42H,12-13,16,21-22,26H2,1-11H3,(H,40,44)/b20-14+,27-23+,32-28+,33-31+,34-17-,41-24?.
What are the key properties of tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 660.90 g/mol, XLogP of 9.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 174013281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).