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

C30H41N8O12P — CID 159381586

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)NCCNP(=O)(CCCNC(=O)CCC(=O)ON1C(=O)CCC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C30H41N8O12P/c39-21(3-1-18-36-24(42)5-6-25(36)43)32-14-16-34-51(49,35-17-15-33-23(41)12-19-37-26(44)7-8-27(37)45)20-2-13-31-22(40)4-11-30(48)50-38-28(46)9-10-29(38)47/h5-8H,1-4,9-20H2,(H,31,40)(H,32,39)(H,33,41)(H2,34,35,49)
InChIKeyBABSEPOEYIXTFA-UHFFFAOYSA-N
MW736.68 g/mol
LogP-2.49
Rot. Bonds23

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

(2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate (PubChem CID 159381586) has the molecular formula C30H41N8O12P and a molecular weight of 736.68 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate
PubChem CID159381586
Molecular FormulaC30H41N8O12P
Molecular Weight736.68 g/mol
Exact Mass736.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)NCCNP(=O)(CCCNC(=O)CCC(=O)ON1C(=O)CCC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C30H41N8O12P/c39-21(3-1-18-36-24(42)5-6-25(36)43)32-14-16-34-51(49,35-17-15-33-23(41)12-19-37-26(44)7-8-27(37)45)20-2-13-31-22(40)4-11-30(48)50-38-28(46)9-10-29(38)47/h5-8H,1-4,9-20H2,(H,31,40)(H,32,39)(H,33,41)(H2,34,35,49)
InChIKeyBABSEPOEYIXTFA-UHFFFAOYSA-N
XLogP-2.49
TPSA266.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate (CID 159381586) is (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate is O=C(CCCN1C(=O)C=CC1=O)NCCNP(=O)(CCCNC(=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-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate?
The InChIKey is BABSEPOEYIXTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N8O12P/c39-21(3-1-18-36-24(42)5-6-25(36)43)32-14-16-34-51(49,35-17-15-33-23(41)12-19-37-26(44)7-8-27(37)45)20-2-13-31-22(40)4-11-30(48)50-38-28(46)9-10-29(38)47/h5-8H,1-4,9-20H2,(H,31,40)(H,32,39)(H,33,41)(H2,34,35,49).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate has a molecular weight of 736.68 g/mol, XLogP of -2.49, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]phosphoryl]propylamino]-4-oxobutanoate is sourced from PubChem (CID 159381586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).