(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide

C23H45N3O3 — CID 58669385

IUPAC(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)COC)C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H45N3O3/c1-15(2)17(13-16(3)14-29-12)26(11)21(28)19(23(7,8)9)25-20(27)18(24-10)22(4,5)6/h13,15,17-19,24H,14H2,1-12H3,(H,25,27)/b16-13+/t17-,18-,19-/m1/s1
InChIKeyUAHCIEHRQUIXJX-PHLLTSNDSA-N
MW411.63 g/mol
LogP3.23
Rot. Bonds9

About (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide

(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide (PubChem CID 58669385) has the molecular formula C23H45N3O3 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
PubChem CID58669385
Molecular FormulaC23H45N3O3
Molecular Weight411.63 g/mol
Exact Mass411.35
IUPAC Name(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)COC)C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H45N3O3/c1-15(2)17(13-16(3)14-29-12)26(11)21(28)19(23(7,8)9)25-20(27)18(24-10)22(4,5)6/h13,15,17-19,24H,14H2,1-12H3,(H,25,27)/b16-13+/t17-,18-,19-/m1/s1
InChIKeyUAHCIEHRQUIXJX-PHLLTSNDSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2E,4S)-2,5-dimethyl-4-[methyl(3-methyl-L-valyl)amino]hex-2-enoate
CID 11120545
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031940
ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031941
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (E)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21032057
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 57838325
ethyl (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649798
CID 58649821
CID 58649821
ethyl (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649860
ethyl (E,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649872
ethyl (E,4S)-4-[[(2S)-2-[[2-[(2-amino-2-ethylbutanoyl)amino]-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650066

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide (CID 58669385) is (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)COC)C(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide?
The InChIKey is UAHCIEHRQUIXJX-PHLLTSNDSA-N. The full InChI is InChI=1S/C23H45N3O3/c1-15(2)17(13-16(3)14-29-12)26(11)21(28)19(23(7,8)9)25-20(27)18(24-10)22(4,5)6/h13,15,17-19,24H,14H2,1-12H3,(H,25,27)/b16-13+/t17-,18-,19-/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide?
(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide has a molecular weight of 411.63 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide is sourced from PubChem (CID 58669385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).