ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C31H47N3O5 — CID 118715402

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]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](NC)C(C)(C)c1coc2ccccc12)C(C)(C)C
InChIInChI=1S/C31H47N3O5/c1-12-38-29(37)20(4)17-23(19(2)3)34(11)28(36)26(30(5,6)7)33-27(35)25(32-10)31(8,9)22-18-39-24-16-14-13-15-21(22)24/h13-19,23,25-26,32H,12H2,1-11H3,(H,33,35)/b20-17+/t23-,25+,26-/m1/s1
InChIKeyTZAVMJGVUGYHSY-ZAATUOQDSA-N
MW541.73 g/mol
LogP4.82
Rot. Bonds11

About ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 118715402) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID118715402
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]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](NC)C(C)(C)c1coc2ccccc12)C(C)(C)C
InChIInChI=1S/C31H47N3O5/c1-12-38-29(37)20(4)17-23(19(2)3)34(11)28(36)26(30(5,6)7)33-27(35)25(32-10)31(8,9)22-18-39-24-16-14-13-15-21(22)24/h13-19,23,25-26,32H,12H2,1-11H3,(H,33,35)/b20-17+/t23-,25+,26-/m1/s1
InChIKeyTZAVMJGVUGYHSY-ZAATUOQDSA-N
XLogP4.82
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.82
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-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]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-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 118715402) is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]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](NC)C(C)(C)c1coc2ccccc12)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is TZAVMJGVUGYHSY-ZAATUOQDSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-12-38-29(37)20(4)17-23(19(2)3)34(11)28(36)26(30(5,6)7)33-27(35)25(32-10)31(8,9)22-18-39-24-16-14-13-15-21(22)24/h13-19,23,25-26,32H,12H2,1-11H3,(H,33,35)/b20-17+/t23-,25+,26-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 541.73 g/mol, XLogP of 4.82, 11 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-[[(2R)-3-(1-benzofuran-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 118715402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).