ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C24H45N3O5 — CID 11525341

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)O)C(C)(C)C
InChIInChI=1S/C24H45N3O5/c1-13-32-22(30)16(4)14-17(15(2)3)27(12)21(29)18(23(5,6)7)25-20(28)19(26(10)11)24(8,9)31/h14-15,17-19,31H,13H2,1-12H3,(H,25,28)/b16-14+/t17-,18-,19-/m1/s1
InChIKeyQXBQQIPYISDCBG-XWVMMSCHSA-N
MW455.64 g/mol
LogP2.21
Rot. Bonds10

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 11525341) has the molecular formula C24H45N3O5 and a molecular weight of 455.64 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID11525341
Molecular FormulaC24H45N3O5
Molecular Weight455.64 g/mol
Exact Mass455.34
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)O)C(C)(C)C
InChIInChI=1S/C24H45N3O5/c1-13-32-22(30)16(4)14-17(15(2)3)27(12)21(29)18(23(5,6)7)25-20(28)19(26(10)11)24(8,9)31/h14-15,17-19,31H,13H2,1-12H3,(H,25,28)/b16-14+/t17-,18-,19-/m1/s1
InChIKeyQXBQQIPYISDCBG-XWVMMSCHSA-N
XLogP2.21
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate 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 ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 11525341) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)O)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is QXBQQIPYISDCBG-XWVMMSCHSA-N. The full InChI is InChI=1S/C24H45N3O5/c1-13-32-22(30)16(4)14-17(15(2)3)27(12)21(29)18(23(5,6)7)25-20(28)19(26(10)11)24(8,9)31/h14-15,17-19,31H,13H2,1-12H3,(H,25,28)/b16-14+/t17-,18-,19-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 455.64 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-hydroxy-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 11525341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).