N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide

C21H37N3O4 — CID 123648667

IUPACN,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide
SMILESC=C(C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C)N(C)C(=O)CC(C)C
InChIInChI=1S/C21H37N3O4/c1-14(2)10-19(27)23(8)17(7)20(28)24(9)21(13-26,11-15(3)4)22-18(12-25)16(5)6/h12-16,18,22H,7,10-11H2,1-6,8-9H3
InChIKeyFZUZVFRDJDQKGK-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.22
Rot. Bonds12

About N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide

N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide (PubChem CID 123648667) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide.

Molecular Properties

Compound NameN,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide
PubChem CID123648667
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC NameN,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide
SMILESC=C(C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C)N(C)C(=O)CC(C)C
InChIInChI=1S/C21H37N3O4/c1-14(2)10-19(27)23(8)17(7)20(28)24(9)21(13-26,11-15(3)4)22-18(12-25)16(5)6/h12-16,18,22H,7,10-11H2,1-6,8-9H3
InChIKeyFZUZVFRDJDQKGK-UHFFFAOYSA-N
XLogP2.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide with MolForge

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Related Compounds

methyl 3-[2-[butanoyl(methyl)amino]-3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropanoate
CID 123878908
(2S)-4-methyl-2-[methyl-[2-[methyl(3-methylbutanoyl)amino]prop-2-enoyl]amino]pentanamide
CID 87281087
N-carbamoyl-N,3-dimethylbutanamide
CID 121479139
N-ethyl-N,3-dimethylbutanamide
CID 18505916
N-[(2S)-3-(3-ethylpentylsulfanyl)-1-[[(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbutanamide
CID 130181734
2-hydroxy-4-methyl-2-(2-methylpropyl)pentanal
CID 10487411
2,4-bis(3-methylbutan-2-yl)-2,4-bis(2-methylpropyl)-3-oxopentanedial
CID 169225610
2-(dimethylamino)-3-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]butanamide
CID 118423165
[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 87504341
3-methyl-N-(3-methyl-1-oxopentan-2-yl)butanamide
CID 123144542
2,2,4-trimethyl-N-prop-2-enylpentanamide
CID 166713850
(3R)-N-ethyl-N,3-dimethyl-4-oxobutanamide
CID 163561617

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide?
The IUPAC name of N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide (CID 123648667) is N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide.
What is the SMILES notation for N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide?
The canonical SMILES for N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide is C=C(C(=O)N(C)C(C=O)(CC(C)C)NC(C=O)C(C)C)N(C)C(=O)CC(C)C.
What is the InChIKey of N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide?
The InChIKey is FZUZVFRDJDQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-14(2)10-19(27)23(8)17(7)20(28)24(9)21(13-26,11-15(3)4)22-18(12-25)16(5)6/h12-16,18,22H,7,10-11H2,1-6,8-9H3.
What are the key properties of N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide?
N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide has a molecular weight of 395.54 g/mol, XLogP of 2.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[3-[methyl-[4-methyl-2-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]amino]-3-oxoprop-1-en-2-yl]butanamide is sourced from PubChem (CID 123648667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).