N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide

C18H36N2O4 — CID 177167256

IUPACN'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide
SMILESCC(C)CCNC(=O)CCC(=O)NCC[C@@H](O)C[C@@H](O)CC(C)C
InChIInChI=1S/C18H36N2O4/c1-13(2)7-9-19-17(23)5-6-18(24)20-10-8-15(21)12-16(22)11-14(3)4/h13-16,21-22H,5-12H2,1-4H3,(H,19,23)(H,20,24)/t15-,16+/m1/s1
InChIKeyZYKKZRUSFLMPGD-CVEARBPZSA-N
MW344.50 g/mol
LogP1.59
Rot. Bonds13

About N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide

N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide (PubChem CID 177167256) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide.

Molecular Properties

Compound NameN'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide
PubChem CID177167256
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC NameN'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide
SMILESCC(C)CCNC(=O)CCC(=O)NCC[C@@H](O)C[C@@H](O)CC(C)C
InChIInChI=1S/C18H36N2O4/c1-13(2)7-9-19-17(23)5-6-18(24)20-10-8-15(21)12-16(22)11-14(3)4/h13-16,21-22H,5-12H2,1-4H3,(H,19,23)(H,20,24)/t15-,16+/m1/s1
InChIKeyZYKKZRUSFLMPGD-CVEARBPZSA-N
XLogP1.59
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-(3-methylbutyl)pentanamide
CID 79001671
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
N-butyl-N'-(3,5-dihydroxyoctyl)butanediamide
CID 177166952
4-hydroxy-N-(2-hydroxy-4-methylpentyl)pentanamide
CID 107159465
4,4-dimethyl-N-(3-methylbutyl)pentanamide
CID 135139773
N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)butanediamide
CID 5167473
(4R,6R)-2,8-dimethylnonane-4,6-diol
CID 15640449
N-(3-methylbutyl)-3-[2-[3-[2-(sulfanylamino)ethoxy]propanoylamino]ethoxy]propanamide
CID 170123968
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
1,3-bis(3-methylbutyl)urea
CID 22563958
N'-cyclododecyl-N-(3-methylbutyl)butanediamide
CID 3884403
3-[acetyl(butan-2-yl)amino]-N-(3-methylbutyl)propanamide
CID 113116187

Frequently Asked Questions

What is the IUPAC name of N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide?
The IUPAC name of N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide (CID 177167256) is N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide.
What is the SMILES notation for N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide?
The canonical SMILES for N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide is CC(C)CCNC(=O)CCC(=O)NCC[C@@H](O)C[C@@H](O)CC(C)C.
What is the InChIKey of N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide?
The InChIKey is ZYKKZRUSFLMPGD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-13(2)7-9-19-17(23)5-6-18(24)20-10-8-15(21)12-16(22)11-14(3)4/h13-16,21-22H,5-12H2,1-4H3,(H,19,23)(H,20,24)/t15-,16+/m1/s1.
What are the key properties of N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide?
N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide has a molecular weight of 344.50 g/mol, XLogP of 1.59, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R,5S)-3,5-dihydroxy-7-methyloctyl]-N-(3-methylbutyl)butanediamide is sourced from PubChem (CID 177167256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).