(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C89H115N8O25S+ — CID 172921299

About (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 172921299) has the molecular formula C89H115N8O25S+ and a molecular weight of 1729.00 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• PubChem CID: 172921299
• Molecular Formula: C89H115N8O25S+
• Molecular Weight: 1729.00 g/mol
• Exact Mass: 1727.77
• IUPAC Name: (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• SMILES: CCOCCCC(=O)[C@H](Cc1ccc(/C(C)=N/OCCNC(=O)CCCCCN2/C(=C/C=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C89H114N8O25S/c1-9-95-70-35-24-56(3)50-65(70)88(5,6)75(95)21-15-12-11-13-16-22-76-89(7,8)66-55-64(123(118,119)120)32-36-71(66)96(76)46-18-14-17-23-77(102)90-45-49-122-94-57(4)59-27-25-58(26-28-59)51-69(72(99)20-19-48-121-10-2)93-87(117)62(31-41-82(109)110)54-74(101)68(34-43-84(113)114)92-86(116)61(30-40-81(107)108)53-73(100)67(33-42-83(111)112)91-85(115)60(29-39-80(105)106)52-63(98)44-47-97-78(103)37-38-79(97)104/h11-13,15-16,21-22,24-28,32,35-38,50,55,60-62,67-69H,9-10,14,17-20,23,29-31,33-34,39-49,51-54H2,1-8H3,(H9-,90,91,92,93,102,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b94-57+/t60-,61-,62-,67+,68+,69-/m0/s1
• InChIKey: REMQLNIQDYKFRP-FYYYLUBUSA-O
• XLogP: 8.85
• TPSA: 500.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 57
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.00
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 172921299) is (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CCOCCCC(=O)[C@H](Cc1ccc(/C(C)=N/OCCNC(=O)CCCCCN2/C(=C/C=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is REMQLNIQDYKFRP-FYYYLUBUSA-O. The full InChI is InChI=1S/C89H114N8O25S/c1-9-95-70-35-24-56(3)50-65(70)88(5,6)75(95)21-15-12-11-13-16-22-76-89(7,8)66-55-64(123(118,119)120)32-36-71(66)96(76)46-18-14-17-23-77(102)90-45-49-122-94-57(4)59-27-25-58(26-28-59)51-69(72(99)20-19-48-121-10-2)93-87(117)62(31-41-82(109)110)54-74(101)68(34-43-84(113)114)92-86(116)61(30-40-81(107)108)53-73(100)67(33-42-83(111)112)91-85(115)60(29-39-80(105)106)52-63(98)44-47-97-78(103)37-38-79(97)104/h11-13,15-16,21-22,24-28,32,35-38,50,55,60-62,67-69H,9-10,14,17-20,23,29-31,33-34,39-49,51-54H2,1-8H3,(H9-,90,91,92,93,102,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b94-57+/t60-,61-,62-,67+,68+,69-/m0/s1.

What are the key properties of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 1729.00 g/mol, XLogP of 8.85, 57 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-6-(2,5-dioxopyrrol-1-yl)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-ethoxy-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 172921299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).