4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid

C38H40N4O10 — CID 66793505

IUPAC4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid
SMILESC=C1c2ccccc2C(=O)N1CCCn1c(=O)c([C@@H]2O[C@H](CC)C(C)[C@@H]2OC(=O)CCC(=O)O)cn(CCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C38H40N4O10/c1-4-29-22(2)32(52-31(45)16-15-30(43)44)33(51-29)28-21-39(17-9-19-41-35(47)26-13-7-8-14-27(26)36(41)48)38(50)42(37(28)49)20-10-18-40-23(3)24-11-5-6-12-25(24)34(40)46/h5-8,11-14,21-22,29,32-33H,3-4,9-10,15-20H2,1-2H3,(H,43,44)/t22?,29-,32+,33+/m1/s1
InChIKeyFZDPRJMAHMLKMJ-MCMPZRQXSA-N
MW712.76 g/mol
LogP3.48
Rot. Bonds14

About 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 66793505) has the molecular formula C38H40N4O10 and a molecular weight of 712.76 g/mol. Its IUPAC name is 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid
PubChem CID66793505
Molecular FormulaC38H40N4O10
Molecular Weight712.76 g/mol
Exact Mass712.27
IUPAC Name4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid
SMILESC=C1c2ccccc2C(=O)N1CCCn1c(=O)c([C@@H]2O[C@H](CC)C(C)[C@@H]2OC(=O)CCC(=O)O)cn(CCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C38H40N4O10/c1-4-29-22(2)32(52-31(45)16-15-30(43)44)33(51-29)28-21-39(17-9-19-41-35(47)26-13-7-8-14-27(26)36(41)48)38(50)42(37(28)49)20-10-18-40-23(3)24-11-5-6-12-25(24)34(40)46/h5-8,11-14,21-22,29,32-33H,3-4,9-10,15-20H2,1-2H3,(H,43,44)/t22?,29-,32+,33+/m1/s1
InChIKeyFZDPRJMAHMLKMJ-MCMPZRQXSA-N
XLogP3.48
TPSA174.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid (CID 66793505) is 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid is C=C1c2ccccc2C(=O)N1CCCn1c(=O)c([C@@H]2O[C@H](CC)C(C)[C@@H]2OC(=O)CCC(=O)O)cn(CCCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is FZDPRJMAHMLKMJ-MCMPZRQXSA-N. The full InChI is InChI=1S/C38H40N4O10/c1-4-29-22(2)32(52-31(45)16-15-30(43)44)33(51-29)28-21-39(17-9-19-41-35(47)26-13-7-8-14-27(26)36(41)48)38(50)42(37(28)49)20-10-18-40-23(3)24-11-5-6-12-25(24)34(40)46/h5-8,11-14,21-22,29,32-33H,3-4,9-10,15-20H2,1-2H3,(H,43,44)/t22?,29-,32+,33+/m1/s1.
What are the key properties of 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid?
4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 712.76 g/mol, XLogP of 3.48, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,5R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[3-(1-methylidene-3-oxoisoindol-2-yl)propyl]-2,4-dioxopyrimidin-5-yl]-5-ethyl-4-methyloxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 66793505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).