1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione

C26H35N5O8 — CID 58734894

About 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione

1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione (PubChem CID 58734894) has the molecular formula C26H35N5O8 and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione
• PubChem CID: 58734894
• Molecular Formula: C26H35N5O8
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.25
• IUPAC Name: 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione
• SMILES: CCC(=O)C(CC)CNCC(=O)C(CNCC(=O)CN1C(=O)C=CC1=O)CNCC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H35N5O8/c1-3-17(21(34)4-2)9-29-14-22(35)18(10-27-12-19(32)15-30-23(36)5-6-24(30)37)11-28-13-20(33)16-31-25(38)7-8-26(31)39/h5-8,17-18,27-29H,3-4,9-16H2,1-2H3
• InChIKey: HHGFVNNHCCEILW-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 179.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione (CID 58734894) is 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione is CCC(=O)C(CC)CNCC(=O)C(CNCC(=O)CN1C(=O)C=CC1=O)CNCC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione?

The InChIKey is HHGFVNNHCCEILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O8/c1-3-17(21(34)4-2)9-29-14-22(35)18(10-27-12-19(32)15-30-23(36)5-6-24(30)37)11-28-13-20(33)16-31-25(38)7-8-26(31)39/h5-8,17-18,27-29H,3-4,9-16H2,1-2H3.

What are the key properties of 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione?

1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione has a molecular weight of 545.59 g/mol, XLogP of -2.07, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione is sourced from PubChem (CID 58734894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).