(2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide

C34H57N5O3 — CID 25130374

IUPAC(2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCN[C@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1cc(C)cc(C)c1
InChIInChI=1S/C34H57N5O3/c1-22(2)27(21-25(5)31(41)39-16-14-37(12)15-17-39)38(13)32(42)29(33(6,7)8)36-30(40)28(35-11)34(9,10)26-19-23(3)18-24(4)20-26/h18-22,27-29,35H,14-17H2,1-13H3,(H,36,40)/b25-21+/t27-,28+,29-/m0/s1
InChIKeyVSBFNXYGNMBYOF-CMCLKHNWSA-N
MW583.86 g/mol
LogP3.90
Rot. Bonds10

About (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide

(2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide (PubChem CID 25130374) has the molecular formula C34H57N5O3 and a molecular weight of 583.86 g/mol. Its IUPAC name is (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide
PubChem CID25130374
Molecular FormulaC34H57N5O3
Molecular Weight583.86 g/mol
Exact Mass583.45
IUPAC Name(2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCN[C@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1cc(C)cc(C)c1
InChIInChI=1S/C34H57N5O3/c1-22(2)27(21-25(5)31(41)39-16-14-37(12)15-17-39)38(13)32(42)29(33(6,7)8)36-30(40)28(35-11)34(9,10)26-19-23(3)18-24(4)20-26/h18-22,27-29,35H,14-17H2,1-13H3,(H,36,40)/b25-21+/t27-,28+,29-/m0/s1
InChIKeyVSBFNXYGNMBYOF-CMCLKHNWSA-N
XLogP3.90
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide?
The IUPAC name of (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide (CID 25130374) is (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide is CN[C@H](C(=O)N[C@@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1cc(C)cc(C)c1.
What is the InChIKey of (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide?
The InChIKey is VSBFNXYGNMBYOF-CMCLKHNWSA-N. The full InChI is InChI=1S/C34H57N5O3/c1-22(2)27(21-25(5)31(41)39-16-14-37(12)15-17-39)38(13)32(42)29(33(6,7)8)36-30(40)28(35-11)34(9,10)26-19-23(3)18-24(4)20-26/h18-22,27-29,35H,14-17H2,1-13H3,(H,36,40)/b25-21+/t27-,28+,29-/m0/s1.
What are the key properties of (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide?
(2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide has a molecular weight of 583.86 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(E,3R)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 25130374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).