3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid

C29H35N5O10S — CID 159212817

About 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid

3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 159212817) has the molecular formula C29H35N5O10S and a molecular weight of 645.69 g/mol. Its IUPAC name is 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 159212817
• Molecular Formula: C29H35N5O10S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.21
• IUPAC Name: 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: Cc1ccnc(-c2cc(CC(=O)CCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)ccn2)c1
• InChI: InChI=1S/C29H35N5O10S/c1-19-10-13-30-22(15-19)23-17-20(11-14-31-23)16-21(35)5-4-6-25(36)33-24(18-45(41,42)43)29(40)32-12-3-2-7-28(39)44-34-26(37)8-9-27(34)38/h10-11,13-15,17,24H,2-9,12,16,18H2,1H3,(H,32,40)(H,33,36)(H,41,42,43)
• InChIKey: WLJXFZPEOVTFIA-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 219.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid (CID 159212817) is 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid is Cc1ccnc(-c2cc(CC(=O)CCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)ccn2)c1.

What is the InChIKey of 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid?

The InChIKey is WLJXFZPEOVTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O10S/c1-19-10-13-30-22(15-19)23-17-20(11-14-31-23)16-21(35)5-4-6-25(36)33-24(18-45(41,42)43)29(40)32-12-3-2-7-28(39)44-34-26(37)8-9-27(34)38/h10-11,13-15,17,24H,2-9,12,16,18H2,1H3,(H,32,40)(H,33,36)(H,41,42,43).

What are the key properties of 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid?

3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 645.69 g/mol, XLogP of 1.00, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-2-[[6-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-5-oxohexanoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 159212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).