N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide

C16H31N3O2 — CID 91324729

IUPACN-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide
SMILESCC(C)NC(=O)C(CCN)NC(=O)C(C)C=CC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-11(2)18-15(21)13(8-10-17)19-14(20)12(3)7-9-16(4,5)6/h7,9,11-13H,8,10,17H2,1-6H3,(H,18,21)(H,19,20)
InChIKeyZBIUZWHKBHRBHB-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.58
Rot. Bonds7

About N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide

N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide (PubChem CID 91324729) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide.

Molecular Properties

Compound NameN-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide
PubChem CID91324729
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC NameN-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide
SMILESCC(C)NC(=O)C(CCN)NC(=O)C(C)C=CC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-11(2)18-15(21)13(8-10-17)19-14(20)12(3)7-9-16(4,5)6/h7,9,11-13H,8,10,17H2,1-6H3,(H,18,21)(H,19,20)
InChIKeyZBIUZWHKBHRBHB-UHFFFAOYSA-N
XLogP1.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-2,5-dihydropyrrole-2-carboxamide
CID 110244525
(2S)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methylbutanamide
CID 49766276
(Z)-N-[4-[[2-[bis[3-[[(2S)-2,4-diaminobutanoyl]amino]propyl]amino]acetyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide
CID 57824296
(Z)-N-[4-[[(2S)-2,4-diaminobutanoyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide
CID 57824304
(Z)-N-[4-[[3-[[(2S)-2,4-diaminobutanoyl]amino]-2-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]propanoyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide
CID 57824314
(Z)-N-[4-[[(2S)-2,3-diaminopropanoyl]-[3-[[(Z)-hept-4-enoyl]amino]propyl]amino]butyl]hept-4-enamide
CID 57824315
(2S)-N-[(E)-4-methylpent-2-enyl]azetidine-2-carboxamide
CID 59032696
2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
CID 75274915
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-(2-(methylamino)acetamido)ethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 86673201
N,3-dimethyl-2-(pent-4-enoylamino)butanamide
CID 89194396
N-[3-[4-[3-[[4-(2-aminoethylamino)-2-(3-aminopropylamino)butanoyl]amino]propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]-2,4-bis(3-aminopropylamino)butanamide
CID 89341535
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
CID 89421590

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide?
The IUPAC name of N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide (CID 91324729) is N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide.
What is the SMILES notation for N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide?
The canonical SMILES for N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide is CC(C)NC(=O)C(CCN)NC(=O)C(C)C=CC(C)(C)C.
What is the InChIKey of N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide?
The InChIKey is ZBIUZWHKBHRBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-11(2)18-15(21)13(8-10-17)19-14(20)12(3)7-9-16(4,5)6/h7,9,11-13H,8,10,17H2,1-6H3,(H,18,21)(H,19,20).
What are the key properties of N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide?
N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide has a molecular weight of 297.44 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2,5,5-trimethylhex-3-enamide is sourced from PubChem (CID 91324729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).