ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C23H41N3O4 — CID 66595387

IUPACethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@@H]1CCCCN1)C(C)(C)C
InChIInChI=1S/C23H41N3O4/c1-9-30-22(29)16(4)14-18(15(2)3)26(8)21(28)19(23(5,6)7)25-20(27)17-12-10-11-13-24-17/h14-15,17-19,24H,9-13H2,1-8H3,(H,25,27)/b16-14+/t17-,18?,19?/m0/s1
InChIKeyRNZDXLBAYOZIBJ-GCIVDCCSSA-N
MW423.60 g/mol
LogP2.65
Rot. Bonds8

About ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 66595387) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID66595387
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Nameethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@@H]1CCCCN1)C(C)(C)C
InChIInChI=1S/C23H41N3O4/c1-9-30-22(29)16(4)14-18(15(2)3)26(8)21(28)19(23(5,6)7)25-20(27)17-12-10-11-13-24-17/h14-15,17-19,24H,9-13H2,1-8H3,(H,25,27)/b16-14+/t17-,18?,19?/m0/s1
InChIKeyRNZDXLBAYOZIBJ-GCIVDCCSSA-N
XLogP2.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
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)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 66595387) is ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)[C@@H]1CCCCN1)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is RNZDXLBAYOZIBJ-GCIVDCCSSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-9-30-22(29)16(4)14-18(15(2)3)26(8)21(28)19(23(5,6)7)25-20(27)17-12-10-11-13-24-17/h14-15,17-19,24H,9-13H2,1-8H3,(H,25,27)/b16-14+/t17-,18?,19?/m0/s1.
What are the key properties of ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 423.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 66595387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).