N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide

C36H50N6O15 — CID 59628085

IUPACN-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide
SMILESCC1=CC(=O)N(CCC(=O)NCC(O)COCC(COCC(O)CNC(=O)CCN2C(=O)C=C(C)C2=O)OCC(O)CNC(=O)CCN2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C36H50N6O15/c1-21-10-31(49)40(34(21)52)7-4-28(46)37-13-24(43)16-55-19-27(57-18-26(45)15-39-30(48)6-9-42-33(51)12-23(3)36(42)54)20-56-17-25(44)14-38-29(47)5-8-41-32(50)11-22(2)35(41)53/h10-12,24-27,43-45H,4-9,13-20H2,1-3H3,(H,37,46)(H,38,47)(H,39,48)
InChIKeyDJVPSLPISORYDU-UHFFFAOYSA-N
MW806.82 g/mol
LogP-4.05
Rot. Bonds26

About N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide

N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59628085) has the molecular formula C36H50N6O15 and a molecular weight of 806.82 g/mol. Its IUPAC name is N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59628085
Molecular FormulaC36H50N6O15
Molecular Weight806.82 g/mol
Exact Mass806.33
IUPAC NameN-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide
SMILESCC1=CC(=O)N(CCC(=O)NCC(O)COCC(COCC(O)CNC(=O)CCN2C(=O)C=C(C)C2=O)OCC(O)CNC(=O)CCN2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C36H50N6O15/c1-21-10-31(49)40(34(21)52)7-4-28(46)37-13-24(43)16-55-19-27(57-18-26(45)15-39-30(48)6-9-42-33(51)12-23(3)36(42)54)20-56-17-25(44)14-38-29(47)5-8-41-32(50)11-22(2)35(41)53/h10-12,24-27,43-45H,4-9,13-20H2,1-3H3,(H,37,46)(H,38,47)(H,39,48)
InChIKeyDJVPSLPISORYDU-UHFFFAOYSA-N
XLogP-4.05
TPSA287.82 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.82
LogP ≤ 5-4.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide (CID 59628085) is N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide is CC1=CC(=O)N(CCC(=O)NCC(O)COCC(COCC(O)CNC(=O)CCN2C(=O)C=C(C)C2=O)OCC(O)CNC(=O)CCN2C(=O)C=C(C)C2=O)C1=O.
What is the InChIKey of N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is DJVPSLPISORYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O15/c1-21-10-31(49)40(34(21)52)7-4-28(46)37-13-24(43)16-55-19-27(57-18-26(45)15-39-30(48)6-9-42-33(51)12-23(3)36(42)54)20-56-17-25(44)14-38-29(47)5-8-41-32(50)11-22(2)35(41)53/h10-12,24-27,43-45H,4-9,13-20H2,1-3H3,(H,37,46)(H,38,47)(H,39,48).
What are the key properties of N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide?
N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 806.82 g/mol, XLogP of -4.05, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,3-bis[2-hydroxy-3-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]propoxy]-2-hydroxypropyl]-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59628085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).