1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C24H26N4O15S — CID 122593375

About 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 122593375) has the molecular formula C24H26N4O15S and a molecular weight of 642.55 g/mol. Its IUPAC name is 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 122593375
• Molecular Formula: C24H26N4O15S
• Molecular Weight: 642.55 g/mol
• Exact Mass: 642.11
• IUPAC Name: 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: COc1cc(C(C)OC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C24H26N4O15S/c1-13(42-24(34)43-27-22(32)12-18(23(27)33)44(37,38)39)14-10-16(40-2)17(11-15(14)28(35)36)41-9-3-4-19(29)25-7-8-26-20(30)5-6-21(26)31/h5-6,10-11,13,18H,3-4,7-9,12H2,1-2H3,(H,25,29)(H,37,38,39)
• InChIKey: HBDBYHXRMCZWQN-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 255.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.55
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 122593375) is 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is COc1cc(C(C)OC(=O)ON2C(=O)CC(S(=O)(=O)O)C2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is HBDBYHXRMCZWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O15S/c1-13(42-24(34)43-27-22(32)12-18(23(27)33)44(37,38)39)14-10-16(40-2)17(11-15(14)28(35)36)41-9-3-4-19(29)25-7-8-26-20(30)5-6-21(26)31/h5-6,10-11,13,18H,3-4,7-9,12H2,1-2H3,(H,25,29)(H,37,38,39).

What are the key properties of 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 642.55 g/mol, XLogP of -0.05, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 122593375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).