N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C22H43N3O4 — CID 123381931

IUPACN-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCCC(C)C(C(CC(C)=O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
InChIInChI=1S/C22H43N3O4/c1-11-15(6)20(17(29-10)12-16(7)26)25(9)22(28)19(14(4)5)24-21(27)18(23-8)13(2)3/h13-15,17-20,23H,11-12H2,1-10H3,(H,24,27)
InChIKeyJNGNSNOIDZBJMG-UHFFFAOYSA-N
MW413.60 g/mol
LogP2.24
Rot. Bonds13

About N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 123381931) has the molecular formula C22H43N3O4 and a molecular weight of 413.60 g/mol. Its IUPAC name is N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID123381931
Molecular FormulaC22H43N3O4
Molecular Weight413.60 g/mol
Exact Mass413.33
IUPAC NameN-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCCC(C)C(C(CC(C)=O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
InChIInChI=1S/C22H43N3O4/c1-11-15(6)20(17(29-10)12-16(7)26)25(9)22(28)19(14(4)5)24-21(27)18(23-8)13(2)3/h13-15,17-20,23H,11-12H2,1-10H3,(H,24,27)
InChIKeyJNGNSNOIDZBJMG-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Emericellamide A
CID 16216151
Emericellamide B
CID 16216152
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 44378925
(3S,4S)-4-[[(2S)-2-(2-ethylbutanoylamino)-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44378990
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-(2-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44379004
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478580
(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478834
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478945
2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide
CID 155120874
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-6-(1,3-diaminopropan-2-yloxymethyl)-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 155121317
(3R,6S,9S,12S,15S,18R,19R)-6-(4-aminobutoxymethyl)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 155210037
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[(3-aminopropylamino)methyl]-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 162512507

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 123381931) is N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CCC(C)C(C(CC(C)=O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.
What is the InChIKey of N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is JNGNSNOIDZBJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O4/c1-11-15(6)20(17(29-10)12-16(7)26)25(9)22(28)19(14(4)5)24-21(27)18(23-8)13(2)3/h13-15,17-20,23H,11-12H2,1-10H3,(H,24,27).
What are the key properties of N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 413.60 g/mol, XLogP of 2.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 123381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).