4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide

C24H39N3O3 — CID 123512193

IUPAC4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C24H39N3O3/c1-16(2)14-20(26-21(28)15-17(3)4)23(29)27-22(18(5)6)24(30)25-13-12-19-10-8-7-9-11-19/h7-11,16-18,20,22H,12-15H2,1-6H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyAIXOGFJYDPDZSQ-UHFFFAOYSA-N
MW417.59 g/mol
LogP3.06
Rot. Bonds12

About 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide

4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide (PubChem CID 123512193) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
PubChem CID123512193
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
SMILESCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NCCc1ccccc1)C(C)C
InChIInChI=1S/C24H39N3O3/c1-16(2)14-20(26-21(28)15-17(3)4)23(29)27-22(18(5)6)24(30)25-13-12-19-10-8-7-9-11-19/h7-11,16-18,20,22H,12-15H2,1-6H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyAIXOGFJYDPDZSQ-UHFFFAOYSA-N
XLogP3.06
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
3,5,5-trimethyl-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]hexanamide
CID 42703731
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
CID 140682654
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
CID 126509470
3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
CID 119255010
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide?
The IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide (CID 123512193) is 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide.
What is the SMILES notation for 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide?
The canonical SMILES for 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide is CC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NCCc1ccccc1)C(C)C.
What is the InChIKey of 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide?
The InChIKey is AIXOGFJYDPDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-16(2)14-20(26-21(28)15-17(3)4)23(29)27-22(18(5)6)24(30)25-13-12-19-10-8-7-9-11-19/h7-11,16-18,20,22H,12-15H2,1-6H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide?
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide has a molecular weight of 417.59 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide is sourced from PubChem (CID 123512193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).