1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione

C44H60N4O14S4 — CID 87663615

IUPAC1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione
SMILESCCO[C@H]1O[C@H](COCCSCCCN2C(=O)C=CC2=O)[C@H](OCCSCCCN2C(=O)C=CC2=O)[C@H](OCCSCCCN2C(=O)C=CC2=O)[C@H]1OCCSCCCN1C(=O)C=CC1=O
InChIInChI=1S/C44H60N4O14S4/c1-2-58-44-43(61-22-30-66-26-6-18-48-39(55)13-14-40(48)56)42(60-21-29-65-25-5-17-47-37(53)11-12-38(47)54)41(59-20-28-64-24-4-16-46-35(51)9-10-36(46)52)32(62-44)31-57-19-27-63-23-3-15-45-33(49)7-8-34(45)50/h7-14,32,41-44H,2-6,15-31H2,1H3/t32-,41+,42+,43-,44+/m1/s1
InChIKeyWJTRTJOTEYNKDU-FBAUDAQCSA-N
MW997.25 g/mol
LogP2.11
Rot. Bonds35

About 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione

1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione (PubChem CID 87663615) has the molecular formula C44H60N4O14S4 and a molecular weight of 997.25 g/mol. Its IUPAC name is 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione
PubChem CID87663615
Molecular FormulaC44H60N4O14S4
Molecular Weight997.25 g/mol
Exact Mass996.30
IUPAC Name1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione
SMILESCCO[C@H]1O[C@H](COCCSCCCN2C(=O)C=CC2=O)[C@H](OCCSCCCN2C(=O)C=CC2=O)[C@H](OCCSCCCN2C(=O)C=CC2=O)[C@H]1OCCSCCCN1C(=O)C=CC1=O
InChIInChI=1S/C44H60N4O14S4/c1-2-58-44-43(61-22-30-66-26-6-18-48-39(55)13-14-40(48)56)42(60-21-29-65-25-5-17-47-37(53)11-12-38(47)54)41(59-20-28-64-24-4-16-46-35(51)9-10-36(46)52)32(62-44)31-57-19-27-63-23-3-15-45-33(49)7-8-34(45)50/h7-14,32,41-44H,2-6,15-31H2,1H3/t32-,41+,42+,43-,44+/m1/s1
InChIKeyWJTRTJOTEYNKDU-FBAUDAQCSA-N
XLogP2.11
TPSA204.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione with MolForge

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate
CID 91434231
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
1-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propoxy]propyl]pyrrole-2,5-dione
CID 18417215
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione
CID 158726717
2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
1-[3-[ethoxy(dimethyl)silyl]propyl]pyrrole-2,5-dione
CID 22593490
1-butylpyrrole-2,5-dione;silane
CID 160820729
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione (CID 87663615) is 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione is CCO[C@H]1O[C@H](COCCSCCCN2C(=O)C=CC2=O)[C@H](OCCSCCCN2C(=O)C=CC2=O)[C@H](OCCSCCCN2C(=O)C=CC2=O)[C@H]1OCCSCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione?
The InChIKey is WJTRTJOTEYNKDU-FBAUDAQCSA-N. The full InChI is InChI=1S/C44H60N4O14S4/c1-2-58-44-43(61-22-30-66-26-6-18-48-39(55)13-14-40(48)56)42(60-21-29-65-25-5-17-47-37(53)11-12-38(47)54)41(59-20-28-64-24-4-16-46-35(51)9-10-36(46)52)32(62-44)31-57-19-27-63-23-3-15-45-33(49)7-8-34(45)50/h7-14,32,41-44H,2-6,15-31H2,1H3/t32-,41+,42+,43-,44+/m1/s1.
What are the key properties of 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione?
1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione has a molecular weight of 997.25 g/mol, XLogP of 2.11, 35 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[(2R,3S,4S,5R,6S)-3,4,5-tris[2-[3-(2,5-dioxopyrrol-1-yl)propylsulfanyl]ethoxy]-6-ethoxyoxan-2-yl]methoxy]ethylsulfanyl]propyl]pyrrole-2,5-dione is sourced from PubChem (CID 87663615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).