tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate

C58H79N4O4+ — CID 51035237

IUPACtert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCCCCCNC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C58H78N4O4/c1-10-41-61-49-27-18-16-25-47(49)57(6,7)51(61)36-32-44-23-22-24-45(33-37-52-58(8,9)48-26-17-19-28-50(48)62(52)42-11-2)54(44)65-46-34-29-43(30-35-46)31-38-53(63)59-39-20-14-12-13-15-21-40-60-55(64)66-56(3,4)5/h16-19,25-30,32-37H,10-15,20-24,31,38-42H2,1-9H3,(H-,59,60,63,64)/p+1
InChIKeyUJBLHRUBACCQSE-UHFFFAOYSA-O
MW896.29 g/mol
LogP13.48
Rot. Bonds21

About tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate

tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate (PubChem CID 51035237) has the molecular formula C58H79N4O4+ and a molecular weight of 896.29 g/mol. Its IUPAC name is tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate
PubChem CID51035237
Molecular FormulaC58H79N4O4+
Molecular Weight896.29 g/mol
Exact Mass895.61
IUPAC Nametert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCCCCCNC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C58H78N4O4/c1-10-41-61-49-27-18-16-25-47(49)57(6,7)51(61)36-32-44-23-22-24-45(33-37-52-58(8,9)48-26-17-19-28-50(48)62(52)42-11-2)54(44)65-46-34-29-43(30-35-46)31-38-53(63)59-39-20-14-12-13-15-21-40-60-55(64)66-56(3,4)5/h16-19,25-30,32-37H,10-15,20-24,31,38-42H2,1-9H3,(H-,59,60,63,64)/p+1
InChIKeyUJBLHRUBACCQSE-UHFFFAOYSA-O
XLogP13.48
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.29
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamate iodide
CID 51035240
N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide
CID 51035255
N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide iodide
CID 51035254
N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide
CID 118058494
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid
CID 170661293
4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 118058537
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 76835585
3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 144839167
(2S)-2-[[(1S)-1-carboxy-5-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 71504856
(2S)-5-[2-[3-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-(3-carboxypropylcarbamoylamino)-5-oxopentanoic acid
CID 134412939
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[6-(2-methylidene-5-oxopyrrol-1-yl)hexylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 173496068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate?
The IUPAC name of tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate (CID 51035237) is tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCCCCCNC(=O)OC(C)(C)C)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate?
The InChIKey is UJBLHRUBACCQSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H78N4O4/c1-10-41-61-49-27-18-16-25-47(49)57(6,7)51(61)36-32-44-23-22-24-45(33-37-52-58(8,9)48-26-17-19-28-50(48)62(52)42-11-2)54(44)65-46-34-29-43(30-35-46)31-38-53(63)59-39-20-14-12-13-15-21-40-60-55(64)66-56(3,4)5/h16-19,25-30,32-37H,10-15,20-24,31,38-42H2,1-9H3,(H-,59,60,63,64)/p+1.
What are the key properties of tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate?
tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate has a molecular weight of 896.29 g/mol, XLogP of 13.48, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]octyl]carbamate is sourced from PubChem (CID 51035237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).