(2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid

C64H85N6O15S2+ — CID 131965883

About (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 131965883) has the molecular formula C64H85N6O15S2+ and a molecular weight of 1242.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 131965883
• Molecular Formula: C64H85N6O15S2+
• Molecular Weight: 1242.54 g/mol
• Exact Mass: 1241.55
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2ccccc21
• InChI: InChI=1S/C64H84N6O15S2/c1-63(2)48-19-7-9-22-52(48)69(37-13-5-6-24-56(71)66-36-39-83-40-41-84-43-57(72)65-35-12-11-21-50(60(75)76)67-62(79)68-51(61(77)78)31-34-58(73)74)54(63)32-25-44-17-16-18-45(59(44)85-46-27-29-47(30-28-46)87(80,81)82)26-33-55-64(3,4)49-20-8-10-23-53(49)70(55)38-14-15-42-86/h7-10,19-20,22-23,25-30,32-33,50-51H,5-6,11-18,21,24,31,34-43H2,1-4H3,(H8-,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,86)/p+1/t50-,51-/m0/s1
• InChIKey: LEVGNWRFNSSXPC-TZTPEXNXSA-O
• XLogP: 8.77
• TPSA: 299.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.54
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 131965883) is (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2ccccc21.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LEVGNWRFNSSXPC-TZTPEXNXSA-O. The full InChI is InChI=1S/C64H84N6O15S2/c1-63(2)48-19-7-9-22-52(48)69(37-13-5-6-24-56(71)66-36-39-83-40-41-84-43-57(72)65-35-12-11-21-50(60(75)76)67-62(79)68-51(61(77)78)31-34-58(73)74)54(63)32-25-44-17-16-18-45(59(44)85-46-27-29-47(30-28-46)87(80,81)82)26-33-55-64(3,4)49-20-8-10-23-53(49)70(55)38-14-15-42-86/h7-10,19-20,22-23,25-30,32-33,50-51H,5-6,11-18,21,24,31,34-43H2,1-4H3,(H8-,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,86)/p+1/t50-,51-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1242.54 g/mol, XLogP of 8.77, 36 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfanylbutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 131965883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).