(2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate

C24H40N6O8 — CID 58858897

About (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate (PubChem CID 58858897) has the molecular formula C24H40N6O8 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate
• PubChem CID: 58858897
• Molecular Formula: C24H40N6O8
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate
• SMILES: CC(=O)CN[C@@H](CCCCNC(C)C(=O)CNC(C)NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(N)=O
• InChI: InChI=1S/C24H40N6O8/c1-15(31)13-28-18(24(25)37)7-4-5-12-26-16(2)19(32)14-27-17(3)29-20(33)8-6-9-23(36)38-30-21(34)10-11-22(30)35/h16-18,26-28H,4-14H2,1-3H3,(H2,25,37)(H,29,33)/t16?,17?,18-/m0/s1
• InChIKey: OWXPVDUCTWJVGH-ABHNRTSZSA-N
• XLogP: -1.43
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate (CID 58858897) is (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate is CC(=O)CN[C@@H](CCCCNC(C)C(=O)CNC(C)NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(N)=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate?

The InChIKey is OWXPVDUCTWJVGH-ABHNRTSZSA-N. The full InChI is InChI=1S/C24H40N6O8/c1-15(31)13-28-18(24(25)37)7-4-5-12-26-16(2)19(32)14-27-17(3)29-20(33)8-6-9-23(36)38-30-21(34)10-11-22(30)35/h16-18,26-28H,4-14H2,1-3H3,(H2,25,37)(H,29,33)/t16?,17?,18-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate has a molecular weight of 540.62 g/mol, XLogP of -1.43, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[1-[[3-[[(5S)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxobutyl]amino]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 58858897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).