(2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 25069247

About (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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

(2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 25069247) has the molecular formula C106H116N10O20S5+2 and a molecular weight of 2010.48 g/mol. Its IUPAC name is (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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: (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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: 25069247
• Molecular Formula: C106H116N10O20S5+2
• Molecular Weight: 2010.48 g/mol
• Exact Mass: 2008.70
• IUPAC Name: (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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)c3cccc(-c4c5cc/c(=[N+]6/CCc7ccccc76)cc-5oc5cc(N6CCc7ccccc76)ccc45)c3)CC2)cc1)C(=O)NCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C2=[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/c1-7-85(103(120)109-53-52-107-97(117)33-16-11-21-54-116-90-45-43-80-84(64-78(139(127,128)129)66-94(80)141(133,134)135)100(90)106(5,6)96(116)32-15-10-14-31-95-105(3,4)99-83-63-77(138(124,125)126)65-93(140(130,131)132)79(83)42-44-89(99)113(95)8-2)110-104(121)86(59-68-23-12-9-13-24-68)111-102(119)71-36-34-67(35-37-71)46-51-108-101(118)72-47-55-112(56-48-72)137(122,123)76-28-22-27-73(60-76)98-81-40-38-74(114-57-49-69-25-17-19-29-87(69)114)61-91(81)136-92-62-75(39-41-82(92)98)115-58-50-70-26-18-20-30-88(70)115/h10,14-15,17-20,22,25-32,34-45,60-66,68,72,85-86H,7-9,11-13,16,21,23-24,33,46-59H2,1-6H3,(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/t85-,86-/m0/s1
• InChIKey: WJSPMZGFVZLWJD-UJCBYKFTSA-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 (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 25069247) is (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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)c3cccc(-c4c5cc/c(=[N+]6/CCc7ccccc76)cc-5oc5cc(N6CCc7ccccc76)ccc45)c3)CC2)cc1)C(=O)NCCNC(=O)CCCCCN1/C(=C\C=C\C=C\C2=[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 (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 WJSPMZGFVZLWJD-UJCBYKFTSA-P. The full InChI is InChI=1S/C106H114N10O20S5/c1-7-85(103(120)109-53-52-107-97(117)33-16-11-21-54-116-90-45-43-80-84(64-78(139(127,128)129)66-94(80)141(133,134)135)100(90)106(5,6)96(116)32-15-10-14-31-95-105(3,4)99-83-63-77(138(124,125)126)65-93(140(130,131)132)79(83)42-44-89(99)113(95)8-2)110-104(121)86(59-68-23-12-9-13-24-68)111-102(119)71-36-34-67(35-37-71)46-51-108-101(118)72-47-55-112(56-48-72)137(122,123)76-28-22-27-73(60-76)98-81-40-38-74(114-57-49-69-25-17-19-29-87(69)114)61-91(81)136-92-62-75(39-41-82(92)98)115-58-50-70-26-18-20-30-88(70)115/h10,14-15,17-20,22,25-32,34-45,60-66,68,72,85-86H,7-9,11-13,16,21,23-24,33,46-59H2,1-6H3,(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/t85-,86-/m0/s1.

What are the key properties of (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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?

(2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 (2Z)-3-[6-[2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[4-[2-[[1-[3-[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-[(2E,4E)-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 25069247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).