3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C106H116N10O20S5+2 — CID 90847673

About 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 90847673) has the molecular formula C106H116N10O20S5+2 and a molecular weight of 2010.48 g/mol. Its IUPAC name is 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 90847673
• Molecular Formula: C106H116N10O20S5+2
• Molecular Weight: 2010.48 g/mol
• Exact Mass: 2008.70
• IUPAC Name: 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+]5/CCc6ccccc65)cc-4oc4cc(N5CCc6ccccc65)ccc34)CC2)cc1)C(=O)NCCNC(=O)CCCCCN1C(=CC=CC=CC2=[N+](CC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C106H114N10O20S5/c1-7-84(103(120)109-54-53-107-97(117)34-16-11-23-55-116-89-46-44-78-83(64-76(139(127,128)129)66-94(78)141(133,134)135)100(89)106(5,6)96(116)33-15-10-14-32-95-105(3,4)99-82-63-75(138(124,125)126)65-93(140(130,131)132)77(82)43-45-88(99)113(95)8-2)110-104(121)85(60-68-24-12-9-13-25-68)111-102(119)71-37-35-67(36-38-71)47-52-108-101(118)72-48-56-112(57-49-72)137(122,123)92-31-22-19-28-81(92)98-79-41-39-73(114-58-50-69-26-17-20-29-86(69)114)61-90(79)136-91-62-74(40-42-80(91)98)115-59-51-70-27-18-21-30-87(70)115/h10,14-15,17-22,26-33,35-46,61-66,68,72,84-85H,7-9,11-13,16,23-25,34,47-60H2,1-6H3,(H7-2,107,108,109,110,111,117,118,119,120,121,124,125,126,127,128,129,130,131,132,133,134,135)/p+2/t84-,85-/m0/s1
• InChIKey: XMWNKGKCACSECK-LRHLDDHXSA-P
• XLogP: 15.26
• TPSA: 426.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.48
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 90847673) is 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+]5/CCc6ccccc65)cc-4oc4cc(N5CCc6ccccc65)ccc34)CC2)cc1)C(=O)NCCNC(=O)CCCCCN1C(=CC=CC=CC2=[N+](CC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is XMWNKGKCACSECK-LRHLDDHXSA-P. The full InChI is InChI=1S/C106H114N10O20S5/c1-7-84(103(120)109-54-53-107-97(117)34-16-11-23-55-116-89-46-44-78-83(64-76(139(127,128)129)66-94(78)141(133,134)135)100(89)106(5,6)96(116)33-15-10-14-32-95-105(3,4)99-82-63-75(138(124,125)126)65-93(140(130,131)132)77(82)43-45-88(99)113(95)8-2)110-104(121)85(60-68-24-12-9-13-25-68)111-102(119)71-37-35-67(36-38-71)47-52-108-101(118)72-48-56-112(57-49-72)137(122,123)92-31-22-19-28-81(92)98-79-41-39-73(114-58-50-69-26-17-20-29-86(69)114)61-90(79)136-91-62-74(40-42-80(91)98)115-59-51-70-27-18-21-30-87(70)115/h10,14-15,17-22,26-33,35-46,61-66,68,72,84-85H,7-9,11-13,16,23-25,34,47-60H2,1-6H3,(H7-2,107,108,109,110,111,117,118,119,120,121,124,125,126,127,128,129,130,131,132,133,134,135)/p+2/t84-,85-/m0/s1.

What are the key properties of 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 2010.48 g/mol, XLogP of 15.26, 33 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[2-[3-(2,3-dihydroindol-1-ium-1-ylidene)-6-(2,3-dihydroindol-1-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]ethyl]benzoyl]amino]propanoyl]amino]butanoyl]amino]ethylamino]-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 90847673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).