(2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C42H50IN5O10S2 — CID 90147882

About (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90147882) has the molecular formula C42H50IN5O10S2 and a molecular weight of 975.92 g/mol. Its IUPAC name is (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 90147882
• Molecular Formula: C42H50IN5O10S2
• Molecular Weight: 975.92 g/mol
• Exact Mass: 975.20
• IUPAC Name: (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: C=C1N=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)c2ccc(C(=O)NCCNC(=O)CI)cc2)C(C)(C)/C1=C/C(=C\C)C(=O)N(C)OC
• InChI: InChI=1S/C42H50IN5O10S2/c1-8-29(40(51)47(6)58-7)25-33-28(2)46-36(41(33,3)4)13-10-9-11-14-37-42(5,31-17-15-30(16-18-31)39(50)45-22-21-44-38(49)27-43)34-26-32(60(55,56)57)19-20-35(34)48(37)23-12-24-59(52,53)54/h8-11,13-20,25-26H,2,12,21-24,27H2,1,3-7H3,(H,44,49)(H,45,50)(H,52,53,54)(H,55,56,57)/b11-9+,13-10+,29-8+,33-25+,37-14+
• InChIKey: ODFWLNPLVNLKEZ-OQLDBBLOSA-N
• XLogP: 5.50
• TPSA: 212.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.92
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 90147882) is (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is C=C1N=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)c2ccc(C(=O)NCCNC(=O)CI)cc2)C(C)(C)/C1=C/C(=C\C)C(=O)N(C)OC.

What is the InChIKey of (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is ODFWLNPLVNLKEZ-OQLDBBLOSA-N. The full InChI is InChI=1S/C42H50IN5O10S2/c1-8-29(40(51)47(6)58-7)25-33-28(2)46-36(41(33,3)4)13-10-9-11-14-37-42(5,31-17-15-30(16-18-31)39(50)45-22-21-44-38(49)27-43)34-26-32(60(55,56)57)19-20-35(34)48(37)23-12-24-59(52,53)54/h8-11,13-20,25-26H,2,12,21-24,27H2,1,3-7H3,(H,44,49)(H,45,50)(H,52,53,54)(H,55,56,57)/b11-9+,13-10+,29-8+,33-25+,37-14+.

What are the key properties of (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 975.92 g/mol, XLogP of 5.50, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[4-[2-[(2-iodoacetyl)amino]ethylcarbamoyl]phenyl]-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90147882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).