(2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate

C34H56N4O12 — CID 123415011

IUPAC(2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate
SMILESCC1(O)CCC(=O)N1OC(=O)CCCCCCCNC(=O)CCOCCCOCCC(=O)NCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C34H56N4O12/c1-34(46)20-17-31(43)38(34)50-33(45)14-9-5-3-7-11-22-36-28(40)19-26-48-24-12-23-47-25-18-27(39)35-21-10-6-2-4-8-13-32(44)49-37-29(41)15-16-30(37)42/h15-16,41-42,46H,2-14,17-26H2,1H3,(H,35,39)(H,36,40)
InChIKeyBWOARZMULUSFHU-UHFFFAOYSA-N
MW712.84 g/mol
LogP2.76
Rot. Bonds28

About (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate

(2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate (PubChem CID 123415011) has the molecular formula C34H56N4O12 and a molecular weight of 712.84 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate
PubChem CID123415011
Molecular FormulaC34H56N4O12
Molecular Weight712.84 g/mol
Exact Mass712.39
IUPAC Name(2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate
SMILESCC1(O)CCC(=O)N1OC(=O)CCCCCCCNC(=O)CCOCCCOCCC(=O)NCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C34H56N4O12/c1-34(46)20-17-31(43)38(34)50-33(45)14-9-5-3-7-11-22-36-28(40)19-26-48-24-12-23-47-25-18-27(39)35-21-10-6-2-4-8-13-32(44)49-37-29(41)15-16-30(37)42/h15-16,41-42,46H,2-14,17-26H2,1H3,(H,35,39)(H,36,40)
InChIKeyBWOARZMULUSFHU-UHFFFAOYSA-N
XLogP2.76
TPSA215.19 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate?
The IUPAC name of (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate (CID 123415011) is (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate.
What is the SMILES notation for (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate?
The canonical SMILES for (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate is CC1(O)CCC(=O)N1OC(=O)CCCCCCCNC(=O)CCOCCCOCCC(=O)NCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate?
The InChIKey is BWOARZMULUSFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O12/c1-34(46)20-17-31(43)38(34)50-33(45)14-9-5-3-7-11-22-36-28(40)19-26-48-24-12-23-47-25-18-27(39)35-21-10-6-2-4-8-13-32(44)49-37-29(41)15-16-30(37)42/h15-16,41-42,46H,2-14,17-26H2,1H3,(H,35,39)(H,36,40).
What are the key properties of (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate?
(2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate has a molecular weight of 712.84 g/mol, XLogP of 2.76, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate is sourced from PubChem (CID 123415011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).