N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide

C25H50N2O4 — CID 87652824

IUPACN,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide
SMILESCCCC(O)(CCC)[C@H](NC(=O)CC(=O)N[C@H](C(C)C)C(O)(CCC)CCC)C(C)C
InChIInChI=1S/C25H50N2O4/c1-9-13-24(30,14-10-2)22(18(5)6)26-20(28)17-21(29)27-23(19(7)8)25(31,15-11-3)16-12-4/h18-19,22-23,30-31H,9-17H2,1-8H3,(H,26,28)(H,27,29)/t22-,23-/m1/s1
InChIKeyWRFXLPWUHRAFSX-DHIUTWEWSA-N
MW442.69 g/mol
LogP4.32
Rot. Bonds16

About N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide

N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide (PubChem CID 87652824) has the molecular formula C25H50N2O4 and a molecular weight of 442.69 g/mol. Its IUPAC name is N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide
PubChem CID87652824
Molecular FormulaC25H50N2O4
Molecular Weight442.69 g/mol
Exact Mass442.38
IUPAC NameN,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide
SMILESCCCC(O)(CCC)[C@H](NC(=O)CC(=O)N[C@H](C(C)C)C(O)(CCC)CCC)C(C)C
InChIInChI=1S/C25H50N2O4/c1-9-13-24(30,14-10-2)22(18(5)6)26-20(28)17-21(29)27-23(19(7)8)25(31,15-11-3)16-12-4/h18-19,22-23,30-31H,9-17H2,1-8H3,(H,26,28)(H,27,29)/t22-,23-/m1/s1
InChIKeyWRFXLPWUHRAFSX-DHIUTWEWSA-N
XLogP4.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide
CID 87654322
N,N'-bis[(3R)-2-hydroxy-2,4-dimethylpentan-3-yl]propanediamide
CID 87653467
N,N'-bis[(3R)-4-hydroxy-2,2-dimethyl-4-propylheptan-3-yl]-2,2-dimethylpropanediamide
CID 87652764
3,4-dipropylheptane-2,4-diol
CID 135285239
1-N,1-N'-bis[(4R)-5-hydroxy-2-methyl-5-propyloctan-4-yl]cyclopentane-1,1-dicarboxamide
CID 66923569
5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol
CID 101471977
ethane;N-propan-2-ylbutanamide
CID 169175258
2-cyanopentan-2-ylcarbamic acid;2-methylpropan-2-ol
CID 121434520
4-(2,2-dimethylpentoxy)-3,3-dimethyl-N-propan-2-ylbutanamide
CID 178168451
2,3-dihydroxy-4-methyl-2-propylpentanoic acid
CID 139902815
3-amino-N-(2-hydroxy-2-methylpentyl)-4-methylpentanamide
CID 106292069
3,3-difluorohexan-2-one;ethane
CID 144710349

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide?
The IUPAC name of N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide (CID 87652824) is N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide.
What is the SMILES notation for N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide?
The canonical SMILES for N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide is CCCC(O)(CCC)[C@H](NC(=O)CC(=O)N[C@H](C(C)C)C(O)(CCC)CCC)C(C)C.
What is the InChIKey of N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide?
The InChIKey is WRFXLPWUHRAFSX-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H50N2O4/c1-9-13-24(30,14-10-2)22(18(5)6)26-20(28)17-21(29)27-23(19(7)8)25(31,15-11-3)16-12-4/h18-19,22-23,30-31H,9-17H2,1-8H3,(H,26,28)(H,27,29)/t22-,23-/m1/s1.
What are the key properties of N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide?
N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide has a molecular weight of 442.69 g/mol, XLogP of 4.32, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide is sourced from PubChem (CID 87652824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).