N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C27H44N4O3 — CID 21032342

IUPACN-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCNC(C(=O)NC(C(=O)N(C)C(/C=C(C)/C=N/O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H44N4O3/c1-18(2)21(16-19(3)17-29-34)31(10)25(33)23(26(4,5)6)30-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-18,21-23,28,34H,1-10H3,(H,30,32)/b19-16+,29-17+
InChIKeyLOISYHXDWHQUCX-XFJOGQQNSA-N
MW472.67 g/mol
LogP3.97
Rot. Bonds10

About N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 21032342) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound NameN-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID21032342
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC NameN-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCNC(C(=O)NC(C(=O)N(C)C(/C=C(C)/C=N/O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H44N4O3/c1-18(2)21(16-19(3)17-29-34)31(10)25(33)23(26(4,5)6)30-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-18,21-23,28,34H,1-10H3,(H,30,32)/b19-16+,29-17+
InChIKeyLOISYHXDWHQUCX-XFJOGQQNSA-N
XLogP3.97
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,4,7-trimethylocta-2,4-dienoic acid
CID 73061257
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11123577
[(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-5-methylhex-2-en-2-yl]phosphonic acid
CID 91072463
(2S)-N-[(E,3S)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 11519445
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
(4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91119521
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(3-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10007716
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91442134
(E,4S)-4-[[(2S)-2-[[3-(3-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10074292
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid
CID 58822347
(2S)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-methylsulfanylbutanoic acid;methane
CID 159115355

Frequently Asked Questions

What is the IUPAC name of N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 21032342) is N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CNC(C(=O)NC(C(=O)N(C)C(/C=C(C)/C=N/O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is LOISYHXDWHQUCX-XFJOGQQNSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-18(2)21(16-19(3)17-29-34)31(10)25(33)23(26(4,5)6)30-24(32)22(28-9)27(7,8)20-14-12-11-13-15-20/h11-18,21-23,28,34H,1-10H3,(H,30,32)/b19-16+,29-17+.
What are the key properties of N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 472.67 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,6E)-6-hydroxyimino-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 21032342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).