N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide

C21H39N3O4 — CID 167423940

IUPACN-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide
SMILESCN(CC(NC(=O)CC(=O)C(C)(C)C)C(=O)C(C)(C)C)C(=O)CNC(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-19(2,3)15(25)11-16(26)23-14(18(28)20(4,5)6)13-24(10)17(27)12-22-21(7,8)9/h14,22H,11-13H2,1-10H3,(H,23,26)
InChIKeyMRKFCZZTCZETQT-UHFFFAOYSA-N
MW397.56 g/mol
LogP1.94
Rot. Bonds8

About N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide

N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 167423940) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide
PubChem CID167423940
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC NameN-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide
SMILESCN(CC(NC(=O)CC(=O)C(C)(C)C)C(=O)C(C)(C)C)C(=O)CNC(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-19(2,3)15(25)11-16(26)23-14(18(28)20(4,5)6)13-24(10)17(27)12-22-21(7,8)9/h14,22H,11-13H2,1-10H3,(H,23,26)
InChIKeyMRKFCZZTCZETQT-UHFFFAOYSA-N
XLogP1.94
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Valeramide, N,N'-ethylenebis(3-oxo-2,2,4-trimethyl-
CID 522509
Valeramide, 2-(diethylamino)-N-(1,1,3,3-tetramethylbutyl)-, hydrochloride
CID 3066331
trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione
CID 162655573
Lajollamide A
CID 139585148
Ala-Val-Leu-Gly-Leu-CONH2
CID 134826989
2-(diethylamino)-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 3066332
(2R)-2-amino-N-(2,2,4,4-tetramethyl-3-oxocyclobutyl)pentanamide
CID 14723641
N,2,2-trimethyl-N-[1-[[1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-oxobutanamide
CID 21338645
(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methyl-N-pentanoylpentanamide
CID 53796191
2-amino-3-methyl-N-(2,7,7-trimethyl-4-oxooctan-3-yl)butanamide
CID 57588499
(2S)-N-tert-butyl-2-(2,2-dimethylpropanoylamino)-4,4-dimethylpentanamide
CID 57643622
(2S)-2-(tert-butylamino)-N-[(2S)-4,4-dimethyl-3-oxopentan-2-yl]propanamide
CID 57722028

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide (CID 167423940) is N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide is CN(CC(NC(=O)CC(=O)C(C)(C)C)C(=O)C(C)(C)C)C(=O)CNC(C)(C)C.
What is the InChIKey of N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is MRKFCZZTCZETQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-19(2,3)15(25)11-16(26)23-14(18(28)20(4,5)6)13-24(10)17(27)12-22-21(7,8)9/h14,22H,11-13H2,1-10H3,(H,23,26).
What are the key properties of N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide?
N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 397.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(tert-butylamino)acetyl]-methylamino]-4,4-dimethyl-3-oxopentan-2-yl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 167423940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).