(2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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

C91H131N22O21S8+ — CID 177461380

About (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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

(2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 177461380) has the molecular formula C91H131N22O21S8+ and a molecular weight of 2125.72 g/mol. Its IUPAC name is (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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: (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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: 177461380
• Molecular Formula: C91H131N22O21S8+
• Molecular Weight: 2125.72 g/mol
• Exact Mass: 2123.76
• IUPAC Name: (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSC(C)(C)C)C(C)C)C(=O)N[C@@H](CCCCNCCS(=O)(=O)CCNC(=O)CCCCCCCN1/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)C(=O)Nc1ccc2nc(C#N)sc2c1
• InChI: InChI=1S/C91H130N22O21S8/c1-11-112-68-36-33-58-60(48-56(139(123,124)125)50-71(58)141(129,130)131)77(68)90(7,8)73(112)29-16-15-17-30-74-91(9,10)78-61-49-57(140(126,127)128)51-72(142(132,133)134)59(61)34-37-69(78)113(74)44-21-14-12-13-18-31-75(114)101-43-46-138(121,122)45-42-100-38-20-19-25-64(81(116)105-55-32-35-63-70(47-55)136-76(52-92)106-63)108-82(117)65(26-22-39-102-86(94)95)109-83(118)66(27-23-40-103-87(96)97)110-85(120)79(54(2)3)111-84(119)67(28-24-41-104-88(98)99)107-80(115)62(93)53-135-137-89(4,5)6/h15-17,29-30,32-37,47-51,54,62,64-67,79,100H,11-14,18-28,31,38-46,53,93H2,1-10H3,(H22-,94,95,96,97,98,99,101,102,103,104,105,107,108,109,110,111,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,132,133,134)/p+1/t62-,64-,65-,66-,67-,79-/m0/s1
• InChIKey: DQVZCGOYYPUAKE-LKJUDPEESA-O
• XLogP: 6.30
• TPSA: 722.00 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 55
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 177461380) is (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CSSC(C)(C)C)C(C)C)C(=O)N[C@@H](CCCCNCCS(=O)(=O)CCNC(=O)CCCCCCCN1/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)C(=O)Nc1ccc2nc(C#N)sc2c1.

What is the InChIKey of (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 DQVZCGOYYPUAKE-LKJUDPEESA-O. The full InChI is InChI=1S/C91H130N22O21S8/c1-11-112-68-36-33-58-60(48-56(139(123,124)125)50-71(58)141(129,130)131)77(68)90(7,8)73(112)29-16-15-17-30-74-91(9,10)78-61-49-57(140(126,127)128)51-72(142(132,133)134)59(61)34-37-69(78)113(74)44-21-14-12-13-18-31-75(114)101-43-46-138(121,122)45-42-100-38-20-19-25-64(81(116)105-55-32-35-63-70(47-55)136-76(52-92)106-63)108-82(117)65(26-22-39-102-86(94)95)109-83(118)66(27-23-40-103-87(96)97)110-85(120)79(54(2)3)111-84(119)67(28-24-41-104-88(98)99)107-80(115)62(93)53-135-137-89(4,5)6/h15-17,29-30,32-37,47-51,54,62,64-67,79,100H,11-14,18-28,31,38-46,53,93H2,1-10H3,(H22-,94,95,96,97,98,99,101,102,103,104,105,107,108,109,110,111,114,115,116,117,118,119,120,123,124,125,126,127,128,129,130,131,132,133,134)/p+1/t62-,64-,65-,66-,67-,79-/m0/s1.

What are the key properties of (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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?

(2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 2125.72 g/mol, XLogP of 6.30, 55 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[8-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]amino]ethylsulfonyl]ethylamino]-8-oxooctyl]-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 177461380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).