N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide

C19H32N6O14 — CID 161437062

IUPACN-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(O)(O)NC(=O)CC(C)=O.CNC(O)(O)NC(=O)CC(=O)NC(O)(O)NC(=O)CC(C)=O
InChIInChI=1S/C10H18N4O8.C9H14N2O6/c1-5(15)3-6(16)13-10(21,22)14-8(18)4-7(17)12-9(19,20)11-2;1-5(12)3-7(14)10-9(16,17)11-8(15)4-6(2)13/h11,19-22H,3-4H2,1-2H3,(H,12,17)(H,13,16)(H,14,18);16-17H,3-4H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyVYUAWKSSFKAPBF-UHFFFAOYSA-N
MW568.49 g/mol
LogP-7.11
Rot. Bonds14

About N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide

N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide (PubChem CID 161437062) has the molecular formula C19H32N6O14 and a molecular weight of 568.49 g/mol. Its IUPAC name is N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide
PubChem CID161437062
Molecular FormulaC19H32N6O14
Molecular Weight568.49 g/mol
Exact Mass568.20
IUPAC NameN-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(O)(O)NC(=O)CC(C)=O.CNC(O)(O)NC(=O)CC(=O)NC(O)(O)NC(=O)CC(C)=O
InChIInChI=1S/C10H18N4O8.C9H14N2O6/c1-5(15)3-6(16)13-10(21,22)14-8(18)4-7(17)12-9(19,20)11-2;1-5(12)3-7(14)10-9(16,17)11-8(15)4-6(2)13/h11,19-22H,3-4H2,1-2H3,(H,12,17)(H,13,16)(H,14,18);16-17H,3-4H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyVYUAWKSSFKAPBF-UHFFFAOYSA-N
XLogP-7.11
TPSA330.12 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 5-7.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[formamido(dihydroxy)methyl]-3-oxobutanamide
CID 58915805
N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide
CID 58721399
N-[2-(methylamino)propan-2-yl]-N'-[2-[[3-[2-(methylamino)propan-2-ylamino]-3-oxopropanoyl]amino]propan-2-yl]propanediamide
CID 21036198
N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide
CID 20822529
Lithium pentane-2,4-dione
CID 86735745
undecane-2,4,6,8,10-pentone
CID 174158301
CID 159548628
CID 159548628
CID 87073525
CID 87073525
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952

Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide?
The IUPAC name of N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide (CID 161437062) is N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide?
The canonical SMILES for N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide is CC(=O)CC(=O)NC(O)(O)NC(=O)CC(C)=O.CNC(O)(O)NC(=O)CC(=O)NC(O)(O)NC(=O)CC(C)=O.
What is the InChIKey of N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide?
The InChIKey is VYUAWKSSFKAPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O8.C9H14N2O6/c1-5(15)3-6(16)13-10(21,22)14-8(18)4-7(17)12-9(19,20)11-2;1-5(12)3-7(14)10-9(16,17)11-8(15)4-6(2)13/h11,19-22H,3-4H2,1-2H3,(H,12,17)(H,13,16)(H,14,18);16-17H,3-4H2,1-2H3,(H,10,14)(H,11,15).
What are the key properties of N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide?
N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide has a molecular weight of 568.49 g/mol, XLogP of -7.11, 14 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide is sourced from PubChem (CID 161437062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).