6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C42H48F3N3O13S3 — CID 90434353

IUPAC6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C42H48F3N3O13S3/c1-39(2)30-22-28(63(56,57)58)12-14-32(30)47-34(39)16-10-26-21-27(25-41(24-26,37(51)42(43,44)45)38(52)46-18-7-5-6-9-36(49)50)11-17-35-40(3,4)31-23-29(64(59,60)61)13-15-33(31)48(35)19-8-20-62(53,54)55/h10-17,21-23H,5-9,18-20,24-25H2,1-4H3,(H,46,52)(H,49,50)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b16-10+,27-11-,35-17+
InChIKeyLPRYEPIVSVHNAN-ZAKOBSCESA-N
MW956.05 g/mol
LogP6.59
Rot. Bonds17

About 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 90434353) has the molecular formula C42H48F3N3O13S3 and a molecular weight of 956.05 g/mol. Its IUPAC name is 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
PubChem CID90434353
Molecular FormulaC42H48F3N3O13S3
Molecular Weight956.05 g/mol
Exact Mass955.23
IUPAC Name6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C42H48F3N3O13S3/c1-39(2)30-22-28(63(56,57)58)12-14-32(30)47-34(39)16-10-26-21-27(25-41(24-26,37(51)42(43,44)45)38(52)46-18-7-5-6-9-36(49)50)11-17-35-40(3,4)31-23-29(64(59,60)61)13-15-33(31)48(35)19-8-20-62(53,54)55/h10-17,21-23H,5-9,18-20,24-25H2,1-4H3,(H,46,52)(H,49,50)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b16-10+,27-11-,35-17+
InChIKeyLPRYEPIVSVHNAN-ZAKOBSCESA-N
XLogP6.59
TPSA262.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.05
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(E)-3-[3,3-dimethyl-1-[6-oxo-6-[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butyl]amino]hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 44447107
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
1-(6-((3-azidopropyl)amino)-6-oxohexyl)-2-((1E,3E)-5-((E)-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 121486725
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
Sulfo-Cy5-Azide
CID 136374343
Sulfo-Cy5-Azide (Jena Bioscience)
CID 137139919
C31H38N2O8S2
CID 176447594
6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998683

Frequently Asked Questions

What is the IUPAC name of 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 90434353) is 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
The InChIKey is LPRYEPIVSVHNAN-ZAKOBSCESA-N. The full InChI is InChI=1S/C42H48F3N3O13S3/c1-39(2)30-22-28(63(56,57)58)12-14-32(30)47-34(39)16-10-26-21-27(25-41(24-26,37(51)42(43,44)45)38(52)46-18-7-5-6-9-36(49)50)11-17-35-40(3,4)31-23-29(64(59,60)61)13-15-33(31)48(35)19-8-20-62(53,54)55/h10-17,21-23H,5-9,18-20,24-25H2,1-4H3,(H,46,52)(H,49,50)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b16-10+,27-11-,35-17+.
What are the key properties of 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 956.05 g/mol, XLogP of 6.59, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5E)-3-[(E)-2-(3,3-dimethyl-5-sulfoindol-2-yl)ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).