(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide

C18H35N3O2 — CID 145463737

IUPAC(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide
SMILESC=C(N)[C@@H](C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C18H35N3O2/c1-11(2)10-14(12(3)13(4)19)17(23)21(9)15(16(22)20-8)18(5,6)7/h11-12,14-15H,4,10,19H2,1-3,5-9H3,(H,20,22)/t12-,14-,15-/m1/s1
InChIKeyIXFWFJSLMKXZOR-BPLDGKMQSA-N
MW325.50 g/mol
LogP2.38
Rot. Bonds7

About (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide

(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide (PubChem CID 145463737) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide.

Molecular Properties

Compound Name(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide
PubChem CID145463737
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide
SMILESC=C(N)[C@@H](C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C18H35N3O2/c1-11(2)10-14(12(3)13(4)19)17(23)21(9)15(16(22)20-8)18(5,6)7/h11-12,14-15H,4,10,19H2,1-3,5-9H3,(H,20,22)/t12-,14-,15-/m1/s1
InChIKeyIXFWFJSLMKXZOR-BPLDGKMQSA-N
XLogP2.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide with MolForge

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Related Compounds

(2S)-2-amino-4-methyl-N-[(2S)-1-[[(E)-oct-4-en-4-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 24755409
(2S)-2-amino-4-methyl-N-[(2S)-1-(oct-4-en-4-ylamino)-1-oxopropan-2-yl]pentanamide
CID 91579511
N-(4-aminopent-4-en-2-yl)-4-methyl-2-propan-2-yl-4-(2,4,4-trimethylpentan-2-ylamino)pentanamide
CID 117783669
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide
CID 126589478
(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-2-[[(3S)-3,4-dimethylpent-1-en-2-yl]-methylamino]propanoyl]amino]but-1-en-2-yl]amino]propanoyl]-methylamino]-N,4-dimethyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]pentanamide
CID 132215301
2,2-dimethyl-N-[(3R)-3-methyl-1-[methyl-[(3S)-3-methylheptan-4-yl]amino]-1-oxopentan-2-yl]pent-4-enamide
CID 134421876
N-[2,6-bis(butylamino)-6-oxohex-1-en-3-yl]-2-ethylhexanamide
CID 138651636
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
CID 142558098
(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
CID 142558125
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4-methylpentanamide;molecular hydrogen
CID 142558253
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-(hydroxyamino)-2-(2-methylpropyl)pent-4-enamide
CID 142874376
ethane;2-methylpropane;N,3,3-trimethyl-N-[2-(prop-1-en-2-ylamino)ethyl]hex-5-enamide
CID 143356504

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide?
The IUPAC name of (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide (CID 145463737) is (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide.
What is the SMILES notation for (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide?
The canonical SMILES for (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide is C=C(N)[C@@H](C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide?
The InChIKey is IXFWFJSLMKXZOR-BPLDGKMQSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-11(2)10-14(12(3)13(4)19)17(23)21(9)15(16(22)20-8)18(5,6)7/h11-12,14-15H,4,10,19H2,1-3,5-9H3,(H,20,22)/t12-,14-,15-/m1/s1.
What are the key properties of (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide?
(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide has a molecular weight of 325.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide is sourced from PubChem (CID 145463737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).