5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C51H60F3N5O17S3 — CID 176829104

About 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 176829104) has the molecular formula C51H60F3N5O17S3 and a molecular weight of 1168.25 g/mol. Its IUPAC name is 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 176829104
• Molecular Formula: C51H60F3N5O17S3
• Molecular Weight: 1168.25 g/mol
• Exact Mass: 1167.31
• IUPAC Name: 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(CCS(=O)(=O)C1C(F)C(F)C(NS(=O)O)C(F)C1NC1CCCCCCC1)NCCOCCOCCC(=O)NC(CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(=O)O
• InChI: InChI=1S/C51H60F3N5O17S3/c52-43-44(53)48(47(45(54)46(43)58-78(70)71)56-27-6-4-2-1-3-5-7-27)79(72,73)21-15-39(62)55-16-18-75-20-19-74-17-14-40(63)57-35(51(68)69)26-77-38-25-41(64)59(49(38)65)28-8-11-31(34(22-28)50(66)67)42-32-12-9-29(60)23-36(32)76-37-24-30(61)10-13-33(37)42/h8-13,22-24,27,35,38,43-48,56,58,60H,1-7,14-21,25-26H2,(H,55,62)(H,57,63)(H,66,67)(H,68,69)(H,70,71)
• InChIKey: ZXCGESNORKNVDD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 334.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.25
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 176829104) is 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CCS(=O)(=O)C1C(F)C(F)C(NS(=O)O)C(F)C1NC1CCCCCCC1)NCCOCCOCCC(=O)NC(CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(=O)O.

What is the InChIKey of 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is ZXCGESNORKNVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F3N5O17S3/c52-43-44(53)48(47(45(54)46(43)58-78(70)71)56-27-6-4-2-1-3-5-7-27)79(72,73)21-15-39(62)55-16-18-75-20-19-74-17-14-40(63)57-35(51(68)69)26-77-38-25-41(64)59(49(38)65)28-8-11-31(34(22-28)50(66)67)42-32-12-9-29(60)23-36(32)76-37-24-30(61)10-13-33(37)42/h8-13,22-24,27,35,38,43-48,56,58,60H,1-7,14-21,25-26H2,(H,55,62)(H,57,63)(H,66,67)(H,68,69)(H,70,71).

What are the key properties of 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1168.25 g/mol, XLogP of 3.81, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-carboxy-2-[3-[2-[2-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-(sulfinoamino)cyclohexyl]sulfonylpropanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 176829104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).