(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

C58H72N5O20S4+ — CID 126664069

IUPAC(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
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=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)cc21
InChIInChI=1S/C58H71N5O20S4/c1-57(2)41-33-39(84)18-22-46(41)62(28-5-7-30-85(74,75)76)48(57)24-14-36-10-9-11-37(15-25-49-58(3,4)42-34-40(87(80,81)82)19-23-47(42)63(49)29-6-8-31-86(77,78)79)52(36)83-38-16-12-35(13-17-38)32-45(55(71)72)59-50(64)26-20-43(53(67)68)60-56(73)61-44(54(69)70)21-27-51(65)66/h12-19,22-25,33-34,43-45H,5-11,20-21,26-32H2,1-4H3,(H10-,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,84)/p+1/t43-,44-,45-/m0/s1
InChIKeyZTAIXAPZBCSVNT-OFEBPFRVSA-O
MW1287.50 g/mol
LogP6.58
Rot. Bonds30

About (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

(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 (PubChem CID 126664069) has the molecular formula C58H72N5O20S4+ and a molecular weight of 1287.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126664069
Molecular FormulaC58H72N5O20S4+
Molecular Weight1287.50 g/mol
Exact Mass1286.36
IUPAC Name(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
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=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)cc21
InChIInChI=1S/C58H71N5O20S4/c1-57(2)41-33-39(84)18-22-46(41)62(28-5-7-30-85(74,75)76)48(57)24-14-36-10-9-11-37(15-25-49-58(3,4)42-34-40(87(80,81)82)19-23-47(42)63(49)29-6-8-31-86(77,78)79)52(36)83-38-16-12-35(13-17-38)32-45(55(71)72)59-50(64)26-20-43(53(67)68)60-56(73)61-44(54(69)70)21-27-51(65)66/h12-19,22-25,33-34,43-45H,5-11,20-21,26-32H2,1-4H3,(H10-,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,84)/p+1/t43-,44-,45-/m0/s1
InChIKeyZTAIXAPZBCSVNT-OFEBPFRVSA-O
XLogP6.58
TPSA398.02 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.50
LogP ≤ 56.58
H-Bond Donors ≤ 511
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid
CID 162072556
(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
(2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[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]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
CID 157197369
(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
4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]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 169289371
4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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 174139732
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
(2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid
CID 157438077
(2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxooctanedioic acid
CID 158159072

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=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)cc21.
What is the InChIKey of (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?
The InChIKey is ZTAIXAPZBCSVNT-OFEBPFRVSA-O. The full InChI is InChI=1S/C58H71N5O20S4/c1-57(2)41-33-39(84)18-22-46(41)62(28-5-7-30-85(74,75)76)48(57)24-14-36-10-9-11-37(15-25-49-58(3,4)42-34-40(87(80,81)82)19-23-47(42)63(49)29-6-8-31-86(77,78)79)52(36)83-38-16-12-35(13-17-38)32-45(55(71)72)59-50(64)26-20-43(53(67)68)60-56(73)61-44(54(69)70)21-27-51(65)66/h12-19,22-25,33-34,43-45H,5-11,20-21,26-32H2,1-4H3,(H10-,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,84)/p+1/t43-,44-,45-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1287.50 g/mol, XLogP of 6.58, 30 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).