N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane

C48H104N2O26 — CID 171850537

IUPACN,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane
SMILESCC.CC.CC.CC.O=C(CCC(=O)NCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO)NCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C40H80N2O26.4C2H6/c43-5-29(47)9-61-13-33(51)17-65-21-37(55)25-67-23-35(53)19-63-15-31(49)11-59-7-27(45)3-41-39(57)1-2-40(58)42-4-28(46)8-60-12-32(50)16-64-20-36(54)24-68-26-38(56)22-66-18-34(52)14-62-10-30(48)6-44;4*1-2/h27-38,43-56H,1-26H2,(H,41,57)(H,42,58);4*1-2H3
InChIKeyACUHWGINHQEKSV-UHFFFAOYSA-N
MW1125.35 g/mol
LogP-5.41
Rot. Bonds49

About N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane

N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane (PubChem CID 171850537) has the molecular formula C48H104N2O26 and a molecular weight of 1125.35 g/mol. Its IUPAC name is N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane.

Molecular Properties

Compound NameN,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane
PubChem CID171850537
Molecular FormulaC48H104N2O26
Molecular Weight1125.35 g/mol
Exact Mass1124.69
IUPAC NameN,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane
SMILESCC.CC.CC.CC.O=C(CCC(=O)NCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO)NCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C40H80N2O26.4C2H6/c43-5-29(47)9-61-13-33(51)17-65-21-37(55)25-67-23-35(53)19-63-15-31(49)11-59-7-27(45)3-41-39(57)1-2-40(58)42-4-28(46)8-60-12-32(50)16-64-20-36(54)24-68-26-38(56)22-66-18-34(52)14-62-10-30(48)6-44;4*1-2/h27-38,43-56H,1-26H2,(H,41,57)(H,42,58);4*1-2H3
InChIKeyACUHWGINHQEKSV-UHFFFAOYSA-N
XLogP-5.41
TPSA433.72 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds49
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.35
LogP ≤ 5-5.41
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

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Related Compounds

N-(2,3-dihydroxypropyl)-2-propoxyacetamide
CID 107939672
N-(2,3-dihydroxypropyl)butanamide
CID 20700885
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
N-[2-hydroxy-3-(2-methylpropoxy)propyl]-N',N'-dipropylbutanediamide
CID 138043880
N-(2-hydroxy-3-methoxypropyl)butanamide
CID 20700886
3-acetamido-N-(2,3-dihydroxypropyl)propanamide
CID 66177308
N-[(2R)-2,3-dihydroxypropyl]propanamide
CID 88953699
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
N-(2,3-dihydroxypropyl)-5-hydroxypentanamide
CID 79208714
N-(2,3-dihydroxypropyl)-4-(methylamino)butanamide
CID 66168913
3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methylpropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 54295342
3-(2,3-dihydroxypropoxy)-N-hydroxypropanamide
CID 141007752

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane?
The IUPAC name of N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane (CID 171850537) is N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane.
What is the SMILES notation for N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane?
The canonical SMILES for N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane is CC.CC.CC.CC.O=C(CCC(=O)NCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO)NCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO.
What is the InChIKey of N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane?
The InChIKey is ACUHWGINHQEKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O26.4C2H6/c43-5-29(47)9-61-13-33(51)17-65-21-37(55)25-67-23-35(53)19-63-15-31(49)11-59-7-27(45)3-41-39(57)1-2-40(58)42-4-28(46)8-60-12-32(50)16-64-20-36(54)24-68-26-38(56)22-66-18-34(52)14-62-10-30(48)6-44;4*1-2/h27-38,43-56H,1-26H2,(H,41,57)(H,42,58);4*1-2H3.
What are the key properties of N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane?
N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane has a molecular weight of 1125.35 g/mol, XLogP of -5.41, 49 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide;ethane is sourced from PubChem (CID 171850537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).