(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

C58H74N5O15S2+ — CID 71504856

About (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

(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 (PubChem CID 71504856) has the molecular formula C58H74N5O15S2+ and a molecular weight of 1145.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71504856
• Molecular Formula: C58H74N5O15S2+
• Molecular Weight: 1145.38 g/mol
• Exact Mass: 1144.46
• IUPAC Name: (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
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2ccccc21
• InChI: InChI=1S/C58H73N5O15S2/c1-57(2)43-19-7-9-22-47(43)62(36-13-5-6-24-51(64)59-35-12-11-21-45(54(67)68)60-56(71)61-46(55(69)70)31-34-52(65)66)49(57)32-25-39-17-16-18-40(53(39)78-41-27-29-42(30-28-41)80(75,76)77)26-33-50-58(3,4)44-20-8-10-23-48(44)63(50)37-14-15-38-79(72,73)74/h7-10,19-20,22-23,25-30,32-33,45-46H,5-6,11-18,21,24,31,34-38H2,1-4H3,(H7-,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1/t45-,46-/m0/s1
• InChIKey: UOCWWLVGPYRPAV-ZYBCLOSLSA-O
• XLogP: 8.58
• TPSA: 306.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.38
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=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-[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?

The InChIKey is UOCWWLVGPYRPAV-ZYBCLOSLSA-O. The full InChI is InChI=1S/C58H73N5O15S2/c1-57(2)43-19-7-9-22-47(43)62(36-13-5-6-24-51(64)59-35-12-11-21-45(54(67)68)60-56(71)61-46(55(69)70)31-34-52(65)66)49(57)32-25-39-17-16-18-40(53(39)78-41-27-29-42(30-28-41)80(75,76)77)26-33-50-58(3,4)44-20-8-10-23-48(44)63(50)37-14-15-38-79(72,73)74/h7-10,19-20,22-23,25-30,32-33,45-46H,5-6,11-18,21,24,31,34-38H2,1-4H3,(H7-,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p+1/t45-,46-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1145.38 g/mol, XLogP of 8.58, 29 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71504856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).