1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid

C49H66N4O3 — CID 91549195

IUPAC1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid
SMILESCCCCCN1/C(=C\C=C2/CCCC(=CC=C3N(CCCC)c4ccc(C)cc4C3(C)C)/C2=N\CC(=O)N2CCC(C(=O)O)CC2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C49H66N4O3/c1-9-11-13-28-53-42-22-18-35(4)32-40(42)49(7,8)44(53)24-20-37-16-14-15-36(46(37)50-33-45(54)51-29-25-38(26-30-51)47(55)56)19-23-43-48(5,6)39-31-34(3)17-21-41(39)52(43)27-12-10-2/h17-24,31-32,38H,9-16,25-30,33H2,1-8H3,(H,55,56)/b36-19?,37-20+,43-23?,44-24-,50-46+
InChIKeyDUKFPHVWECMAKN-CJGUUCIHSA-N
MW759.09 g/mol
LogP10.76
Rot. Bonds12

About 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 91549195) has the molecular formula C49H66N4O3 and a molecular weight of 759.09 g/mol. Its IUPAC name is 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID91549195
Molecular FormulaC49H66N4O3
Molecular Weight759.09 g/mol
Exact Mass758.51
IUPAC Name1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid
SMILESCCCCCN1/C(=C\C=C2/CCCC(=CC=C3N(CCCC)c4ccc(C)cc4C3(C)C)/C2=N\CC(=O)N2CCC(C(=O)O)CC2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C49H66N4O3/c1-9-11-13-28-53-42-22-18-35(4)32-40(42)49(7,8)44(53)24-20-37-16-14-15-36(46(37)50-33-45(54)51-29-25-38(26-30-51)47(55)56)19-23-43-48(5,6)39-31-34(3)17-21-41(39)52(43)27-12-10-2/h17-24,31-32,38H,9-16,25-30,33H2,1-8H3,(H,55,56)/b36-19?,37-20+,43-23?,44-24-,50-46+
InChIKeyDUKFPHVWECMAKN-CJGUUCIHSA-N
XLogP10.76
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.09
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid
CID 136597628
1-[(2E,6E)-2-[(2Z)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-6-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]piperidin-1-ium-4-carboxylic acid
CID 58567020
(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 90439977
2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid
CID 136591935
2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid
CID 136657177
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
2-[2-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)-3-[2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
CID 91279927
(5E)-5-[(2E)-2-(5-amino-1-hexyl-3,3-dimethylindol-2-ylidene)ethylidene]-7,8-dihydro-6H-xanthen-3-one
CID 167485714
[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(6-methylheptyl)indol-1-ium-5-sulfonic acid
CID 159901623
1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid
CID 46869583

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid (CID 91549195) is 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid is CCCCCN1/C(=C\C=C2/CCCC(=CC=C3N(CCCC)c4ccc(C)cc4C3(C)C)/C2=N\CC(=O)N2CCC(C(=O)O)CC2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is DUKFPHVWECMAKN-CJGUUCIHSA-N. The full InChI is InChI=1S/C49H66N4O3/c1-9-11-13-28-53-42-22-18-35(4)32-40(42)49(7,8)44(53)24-20-37-16-14-15-36(46(37)50-33-45(54)51-29-25-38(26-30-51)47(55)56)19-23-43-48(5,6)39-31-34(3)17-21-41(39)52(43)27-12-10-2/h17-24,31-32,38H,9-16,25-30,33H2,1-8H3,(H,55,56)/b36-19?,37-20+,43-23?,44-24-,50-46+.
What are the key properties of 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 759.09 g/mol, XLogP of 10.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91549195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).