(2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C75H100N13O17S2+ — CID 170536625

About (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 170536625) has the molecular formula C75H100N13O17S2+ and a molecular weight of 1519.83 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 170536625
• Molecular Formula: C75H100N13O17S2+
• Molecular Weight: 1519.83 g/mol
• Exact Mass: 1518.68
• IUPAC Name: (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCCC(=O)N[C@@H](CCCCNC(=O)CCc3ccco3)C(=O)NCCCC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](COC=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C75H99N13O17S2/c1-6-87-61-36-34-52(106(98,99)100)45-54(61)74(2,3)63(87)30-14-8-7-9-15-31-64-75(4,5)55-46-53(107(101,102)103)35-37-62(55)88(64)42-21-11-16-32-66(91)82-56(27-17-19-39-78-65(90)38-33-51-26-23-43-105-51)68(93)79-40-20-18-28-58-70(95)84-57(29-22-41-80-73(76)77)69(94)81-47-67(92)83-60(48-104-49-89)72(97)86-59(71(96)85-58)44-50-24-12-10-13-25-50/h7-10,12-15,23-26,30-31,34-37,43,45-46,49,56-60H,6,11,16-22,27-29,32-33,38-42,44,47-48H2,1-5H3,(H13-,76,77,78,79,80,81,82,83,84,85,86,90,91,92,93,94,95,96,97,98,99,100,101,102,103)/p+1/t56-,57-,58-,59-,60-/m0/s1
• InChIKey: INFSWNJKFNUZKS-HAUDDGJISA-O
• XLogP: 4.31
• TPSA: 451.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.83
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 170536625) is (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCCC(=O)N[C@@H](CCCCNC(=O)CCc3ccco3)C(=O)NCCCC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](COC=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is INFSWNJKFNUZKS-HAUDDGJISA-O. The full InChI is InChI=1S/C75H99N13O17S2/c1-6-87-61-36-34-52(106(98,99)100)45-54(61)74(2,3)63(87)30-14-8-7-9-15-31-64-75(4,5)55-46-53(107(101,102)103)35-37-62(55)88(64)42-21-11-16-32-66(91)82-56(27-17-19-39-78-65(90)38-33-51-26-23-43-105-51)68(93)79-40-20-18-28-58-70(95)84-57(29-22-41-80-73(76)77)69(94)81-47-67(92)83-60(48-104-49-89)72(97)86-59(71(96)85-58)44-50-24-12-10-13-25-50/h7-10,12-15,23-26,30-31,34-37,43,45-46,49,56-60H,6,11,16-22,27-29,32-33,38-42,44,47-48H2,1-5H3,(H13-,76,77,78,79,80,81,82,83,84,85,86,90,91,92,93,94,95,96,97,98,99,100,101,102,103)/p+1/t56-,57-,58-,59-,60-/m0/s1.

What are the key properties of (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1519.83 g/mol, XLogP of 4.31, 37 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E,6E)-7-[1-[6-[[(2S)-1-[4-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-11-(formyloxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-6-[3-(furan-2-yl)propanoylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 170536625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).