2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C87H120N13O23S+ — CID 169279317

About 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 169279317) has the molecular formula C87H120N13O23S+ and a molecular weight of 1748.05 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 169279317
• Molecular Formula: C87H120N13O23S+
• Molecular Weight: 1748.05 g/mol
• Exact Mass: 1746.83
• IUPAC Name: 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCC2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21
• InChI: InChI=1S/C87H119N13O23S/c1-86(2)57-43-55(79(115)92-46-65(103)75(111)77(113)67(105)49-101)29-33-63(57)99(39-15-7-12-28-71(107)90-37-14-13-26-60-82(118)96-59(27-19-38-91-85(88)89)81(117)94-48-72(108)95-62(45-73(109)110)84(120)98-61(83(119)97-60)42-51-20-8-5-9-21-51)69(86)35-31-53-24-18-25-54(74(53)52-22-10-6-11-23-52)32-36-70-87(3,4)58-44-56(30-34-64(58)100(70)40-16-17-41-124-123-122-121)80(116)93-47-66(104)76(112)78(114)68(106)50-102/h5-6,8-11,20-23,29-36,43-44,59-62,65-68,75-78,101-106,111-114H,7,12-19,24-28,37-42,45-50H2,1-4H3,(H13-,88,89,90,91,92,93,94,95,96,97,98,107,108,109,110,115,116,117,118,119,120,121)/p+1/t59-,60?,61+,62-,65?,66?,67?,68?,75?,76?,77?,78?/m0/s1
• InChIKey: CCGXLWXWFGZVQT-PNWPHUCQSA-O
• XLogP: 0.73
• TPSA: 581.74 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.05
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 169279317) is 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCC2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21.

What is the InChIKey of 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is CCGXLWXWFGZVQT-PNWPHUCQSA-O. The full InChI is InChI=1S/C87H119N13O23S/c1-86(2)57-43-55(79(115)92-46-65(103)75(111)77(113)67(105)49-101)29-33-63(57)99(39-15-7-12-28-71(107)90-37-14-13-26-60-82(118)96-59(27-19-38-91-85(88)89)81(117)94-48-72(108)95-62(45-73(109)110)84(120)98-61(83(119)97-60)42-51-20-8-5-9-21-51)69(86)35-31-53-24-18-25-54(74(53)52-22-10-6-11-23-52)32-36-70-87(3,4)58-44-56(30-34-64(58)100(70)40-16-17-41-124-123-122-121)80(116)93-47-66(104)76(112)78(114)68(106)50-102/h5-6,8-11,20-23,29-36,43-44,59-62,65-68,75-78,101-106,111-114H,7,12-19,24-28,37-42,45-50H2,1-4H3,(H13-,88,89,90,91,92,93,94,95,96,97,98,107,108,109,110,115,116,117,118,119,120,121)/p+1/t59-,60?,61+,62-,65?,66?,67?,68?,75?,76?,77?,78?/m0/s1.

What are the key properties of 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1748.05 g/mol, XLogP of 0.73, 44 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 169279317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).