ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

C22H39N3O4 — CID 71099113

IUPACethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1(N(C)C)CCCCC1
InChIInChI=1S/C22H39N3O4/c1-8-29-20(27)17(4)14-18(16(2)3)25(7)19(26)15-23-21(28)22(24(5)6)12-10-9-11-13-22/h14,16,18H,8-13,15H2,1-7H3,(H,23,28)/b17-14+/t18-/m1/s1
InChIKeyOWTZEJJTOCDWCJ-UWXVCKHVSA-N
MW409.57 g/mol
LogP2.36
Rot. Bonds9

About ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 71099113) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID71099113
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Nameethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1(N(C)C)CCCCC1
InChIInChI=1S/C22H39N3O4/c1-8-29-20(27)17(4)14-18(16(2)3)25(7)19(26)15-23-21(28)22(24(5)6)12-10-9-11-13-22/h14,16,18H,8-13,15H2,1-7H3,(H,23,28)/b17-14+/t18-/m1/s1
InChIKeyOWTZEJJTOCDWCJ-UWXVCKHVSA-N
XLogP2.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 71099113) is ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1(N(C)C)CCCCC1.
What is the InChIKey of ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is OWTZEJJTOCDWCJ-UWXVCKHVSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-8-29-20(27)17(4)14-18(16(2)3)25(7)19(26)15-23-21(28)22(24(5)6)12-10-9-11-13-22/h14,16,18H,8-13,15H2,1-7H3,(H,23,28)/b17-14+/t18-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 409.57 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 71099113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).