(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate

C28H40N9O12P — CID 118426430

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCCNP(=O)(NCCNC(=O)CCN1C(=O)C=CC1=O)NCCNC(=O)CCN1C(=O)C=CC1O
InChIInChI=1S/C28H40N9O12P/c38-19(1-8-28(47)49-37-26(45)6-7-27(37)46)29-11-14-32-50(48,33-15-12-30-20(39)9-17-35-22(41)2-3-23(35)42)34-16-13-31-21(40)10-18-36-24(43)4-5-25(36)44/h2-5,22,41H,1,6-18H2,(H,29,38)(H,30,39)(H,31,40)(H3,32,33,34,48)
InChIKeyFKGYWYRLBRCNGC-UHFFFAOYSA-N
MW725.65 g/mol
LogP-3.98
Rot. Bonds22

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

(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate (PubChem CID 118426430) has the molecular formula C28H40N9O12P and a molecular weight of 725.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate
PubChem CID118426430
Molecular FormulaC28H40N9O12P
Molecular Weight725.65 g/mol
Exact Mass725.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCCNP(=O)(NCCNC(=O)CCN1C(=O)C=CC1=O)NCCNC(=O)CCN1C(=O)C=CC1O
InChIInChI=1S/C28H40N9O12P/c38-19(1-8-28(47)49-37-26(45)6-7-27(37)46)29-11-14-32-50(48,33-15-12-30-20(39)9-17-35-22(41)2-3-23(35)42)34-16-13-31-21(40)10-18-36-24(43)4-5-25(36)44/h2-5,22,41H,1,6-18H2,(H,29,38)(H,30,39)(H,31,40)(H3,32,33,34,48)
InChIKeyFKGYWYRLBRCNGC-UHFFFAOYSA-N
XLogP-3.98
TPSA282.06 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.65
LogP ≤ 5-3.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate (CID 118426430) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate is O=C(CCC(=O)ON1C(=O)CCC1=O)NCCNP(=O)(NCCNC(=O)CCN1C(=O)C=CC1=O)NCCNC(=O)CCN1C(=O)C=CC1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?
The InChIKey is FKGYWYRLBRCNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N9O12P/c38-19(1-8-28(47)49-37-26(45)6-7-27(37)46)29-11-14-32-50(48,33-15-12-30-20(39)9-17-35-22(41)2-3-23(35)42)34-16-13-31-21(40)10-18-36-24(43)4-5-25(36)44/h2-5,22,41H,1,6-18H2,(H,29,38)(H,30,39)(H,31,40)(H3,32,33,34,48).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate has a molecular weight of 725.65 g/mol, XLogP of -3.98, 22 rotatable bonds, 7 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 118426430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).