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

C33H44N6O15 — CID 59628081

IUPACN-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCC(O)COCC(COCC(O)CNC(=O)CCN1C(=O)C=CC1=O)OCC(O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C33H44N6O15/c40-21(13-34-25(43)7-10-37-28(46)1-2-29(37)47)16-52-19-24(54-18-23(42)15-36-27(45)9-12-39-32(50)5-6-33(39)51)20-53-17-22(41)14-35-26(44)8-11-38-30(48)3-4-31(38)49/h1-6,21-24,40-42H,7-20H2,(H,34,43)(H,35,44)(H,36,45)
InChIKeyLCEDTCHEKFNMEH-UHFFFAOYSA-N
MW764.74 g/mol
LogP-5.22
Rot. Bonds26

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

N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59628081) has the molecular formula C33H44N6O15 and a molecular weight of 764.74 g/mol. Its IUPAC name is N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59628081
Molecular FormulaC33H44N6O15
Molecular Weight764.74 g/mol
Exact Mass764.29
IUPAC NameN-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCC(O)COCC(COCC(O)CNC(=O)CCN1C(=O)C=CC1=O)OCC(O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C33H44N6O15/c40-21(13-34-25(43)7-10-37-28(46)1-2-29(37)47)16-52-19-24(54-18-23(42)15-36-27(45)9-12-39-32(50)5-6-33(39)51)20-53-17-22(41)14-35-26(44)8-11-38-30(48)3-4-31(38)49/h1-6,21-24,40-42H,7-20H2,(H,34,43)(H,35,44)(H,36,45)
InChIKeyLCEDTCHEKFNMEH-UHFFFAOYSA-N
XLogP-5.22
TPSA287.82 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.74
LogP ≤ 5-5.22
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[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59628081) is N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is O=C(CCN1C(=O)C=CC1=O)NCC(O)COCC(COCC(O)CNC(=O)CCN1C(=O)C=CC1=O)OCC(O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is LCEDTCHEKFNMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O15/c40-21(13-34-25(43)7-10-37-28(46)1-2-29(37)47)16-52-19-24(54-18-23(42)15-36-27(45)9-12-39-32(50)5-6-33(39)51)20-53-17-22(41)14-35-26(44)8-11-38-30(48)3-4-31(38)49/h1-6,21-24,40-42H,7-20H2,(H,34,43)(H,35,44)(H,36,45).
What are the key properties of N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[3-[2,3-bis[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 764.74 g/mol, XLogP of -5.22, 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[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-hydroxypropoxy]propoxy]-2-hydroxypropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59628081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).