(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C57H72N5O21S4+ — CID 126664087

IUPAC(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C57H71N5O21S4/c1-56(2)42-34-40(86(77,78)79)18-22-46(42)61(30-5-7-32-84(71,72)73)48(56)24-14-37-10-9-11-38(15-25-49-57(3,4)43-35-41(87(80,81)82)19-23-47(43)62(49)31-6-8-33-85(74,75)76)52(37)83-39-16-12-36(13-17-39)28-29-58-50(63)26-20-44(53(66)67)59-55(70)60-45(54(68)69)21-27-51(64)65/h12-19,22-25,34-35,44-45H,5-11,20-21,26-33H2,1-4H3,(H9-,58,59,60,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t44-,45-/m0/s1
InChIKeyWKDYFOBVWUQTCK-GSVOJQHPSA-O
MW1291.48 g/mol
LogP6.08
Rot. Bonds30

About (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 126664087) has the molecular formula C57H72N5O21S4+ and a molecular weight of 1291.48 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID126664087
Molecular FormulaC57H72N5O21S4+
Molecular Weight1291.48 g/mol
Exact Mass1290.36
IUPAC Name(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C57H71N5O21S4/c1-56(2)42-34-40(86(77,78)79)18-22-46(42)61(30-5-7-32-84(71,72)73)48(56)24-14-37-10-9-11-38(15-25-49-57(3,4)43-35-41(87(80,81)82)19-23-47(43)62(49)31-6-8-33-85(74,75)76)52(37)83-39-16-12-36(13-17-39)28-29-58-50(63)26-20-44(53(66)67)59-55(70)60-45(54(68)69)21-27-51(64)65/h12-19,22-25,34-35,44-45H,5-11,20-21,26-33H2,1-4H3,(H9-,58,59,60,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t44-,45-/m0/s1
InChIKeyWKDYFOBVWUQTCK-GSVOJQHPSA-O
XLogP6.08
TPSA415.09 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001291.48
LogP ≤ 56.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfanyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664069
(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
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[(3-hydroxy-3,3-diphosphonopropyl)amino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 2723585
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
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 102018304
2-[[5-[3-[3-[[2-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3Z)-3-[(2Z)-2-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155642949
(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
IRDye 800 Maleimide
CID 172871688
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
(4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
CID 158459085
(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 (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 126664087) is (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(CCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is WKDYFOBVWUQTCK-GSVOJQHPSA-O. The full InChI is InChI=1S/C57H71N5O21S4/c1-56(2)42-34-40(86(77,78)79)18-22-46(42)61(30-5-7-32-84(71,72)73)48(56)24-14-37-10-9-11-38(15-25-49-57(3,4)43-35-41(87(80,81)82)19-23-47(43)62(49)31-6-8-33-85(74,75)76)52(37)83-39-16-12-36(13-17-39)28-29-58-50(63)26-20-44(53(66)67)59-55(70)60-45(54(68)69)21-27-51(64)65/h12-19,22-25,34-35,44-45H,5-11,20-21,26-33H2,1-4H3,(H9-,58,59,60,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t44-,45-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1291.48 g/mol, XLogP of 6.08, 30 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 126664087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).