[9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium

C52H57N8O8S2+ — CID 58610535

About [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium

[9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium (PubChem CID 58610535) has the molecular formula C52H57N8O8S2+ and a molecular weight of 986.21 g/mol. Its IUPAC name is [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium.

Molecular Properties

• Compound Name: [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
• PubChem CID: 58610535
• Molecular Formula: C52H57N8O8S2+
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.37
• IUPAC Name: [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
• SMILES: CNC[C@@H](CSC1CC(=O)N(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+](\C)c5ccccc5)cc-4oc4cc(N(C)c5ccccc5)ccc34)CC2)C1=O)C(=O)NCCC(N)=O
• InChI: InChI=1S/C52H56N8O8S2/c1-54-31-35(51(64)55-25-22-47(53)61)32-69-45-30-48(62)60(52(45)65)33-56-50(63)34-23-26-59(27-24-34)70(66,67)46-17-11-10-16-42(46)49-40-20-18-38(57(2)36-12-6-4-7-13-36)28-43(40)68-44-29-39(19-21-41(44)49)58(3)37-14-8-5-9-15-37/h4-21,28-29,34-35,45,54H,22-27,30-33H2,1-3H3,(H3-,53,55,56,61,63,64)/p+1/t35-,45?/m0/s1
• InChIKey: JYFFGJUXNQKOQF-TUIDWXDSSA-O
• XLogP: 4.87
• TPSA: 207.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?

The IUPAC name of [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium (CID 58610535) is [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium.

What is the SMILES notation for [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?

The canonical SMILES for [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium is CNC[C@@H](CSC1CC(=O)N(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3-c3c4cc/c(=[N+](\C)c5ccccc5)cc-4oc4cc(N(C)c5ccccc5)ccc34)CC2)C1=O)C(=O)NCCC(N)=O.

What is the InChIKey of [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?

The InChIKey is JYFFGJUXNQKOQF-TUIDWXDSSA-O. The full InChI is InChI=1S/C52H56N8O8S2/c1-54-31-35(51(64)55-25-22-47(53)61)32-69-45-30-48(62)60(52(45)65)33-56-50(63)34-23-26-59(27-24-34)70(66,67)46-17-11-10-16-42(46)49-40-20-18-38(57(2)36-12-6-4-7-13-36)28-43(40)68-44-29-39(19-21-41(44)49)58(3)37-14-8-5-9-15-37/h4-21,28-29,34-35,45,54H,22-27,30-33H2,1-3H3,(H3-,53,55,56,61,63,64)/p+1/t35-,45?/m0/s1.

What are the key properties of [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium?

[9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium has a molecular weight of 986.21 g/mol, XLogP of 4.87, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[4-[[3-[(2R)-3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium is sourced from PubChem (CID 58610535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).