(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate

C29H40N9O12P — CID 118426492

About (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate (PubChem CID 118426492) has the molecular formula C29H40N9O12P and a molecular weight of 737.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate
• PubChem CID: 118426492
• Molecular Formula: C29H40N9O12P
• Molecular Weight: 737.66 g/mol
• Exact Mass: 737.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate
• SMILES: O=C(CCCN1C(=O)C=CC1=O)NCCNP(=O)(NCCNC(=O)CCC(=O)ON1C(=O)CCC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H40N9O12P/c39-20(2-1-18-36-23(42)4-5-24(36)43)30-12-15-33-51(49,35-17-14-32-22(41)11-19-37-25(44)6-7-26(37)45)34-16-13-31-21(40)3-10-29(48)50-38-27(46)8-9-28(38)47/h4-7H,1-3,8-19H2,(H,30,39)(H,31,40)(H,32,41)(H3,33,34,35,49)
• InChIKey: IACNZHFGWSOXAX-UHFFFAOYSA-N
• XLogP: -3.38
• TPSA: 278.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.66
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate (CID 118426492) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate is O=C(CCCN1C(=O)C=CC1=O)NCCNP(=O)(NCCNC(=O)CCC(=O)ON1C(=O)CCC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?

The InChIKey is IACNZHFGWSOXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N9O12P/c39-20(2-1-18-36-23(42)4-5-24(36)43)30-12-15-33-51(49,35-17-14-32-22(41)11-19-37-25(44)6-7-26(37)45)34-16-13-31-21(40)3-10-29(48)50-38-27(46)8-9-28(38)47/h4-7H,1-3,8-19H2,(H,30,39)(H,31,40)(H,32,41)(H3,33,34,35,49).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate has a molecular weight of 737.66 g/mol, XLogP of -3.38, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 118426492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).