ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate

C24H44N2O3 — CID 58650324

IUPACethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](/C=C/[C@@H](NC)C(C)(C)C)C(C)C
InChIInChI=1S/C24H44N2O3/c1-12-29-23(28)18(6)15-20(17(4)5)26(11)22(27)19(16(2)3)13-14-21(25-10)24(7,8)9/h13-17,19-21,25H,12H2,1-11H3/b14-13+,18-15+/t19-,20+,21+/m0/s1
InChIKeyRDVYBELHHMXITL-SHBYFEKFSA-N
MW408.63 g/mol
LogP4.44
Rot. Bonds10

About ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58650324) has the molecular formula C24H44N2O3 and a molecular weight of 408.63 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58650324
Molecular FormulaC24H44N2O3
Molecular Weight408.63 g/mol
Exact Mass408.34
IUPAC Nameethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](/C=C/[C@@H](NC)C(C)(C)C)C(C)C
InChIInChI=1S/C24H44N2O3/c1-12-29-23(28)18(6)15-20(17(4)5)26(11)22(27)19(16(2)3)13-14-21(25-10)24(7,8)9/h13-17,19-21,25H,12H2,1-11H3/b14-13+,18-15+/t19-,20+,21+/m0/s1
InChIKeyRDVYBELHHMXITL-SHBYFEKFSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (E,4S)-4-[[(E,2S,5R)-5-ethyl-6,6-dimethyl-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 161295777
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (E)-4-[[2-[[2-cyclopropyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814186
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814146
ethyl (E)-4-[[2-[[3-methoxy-2-methyl-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032052
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58650324) is ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](/C=C/[C@@H](NC)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is RDVYBELHHMXITL-SHBYFEKFSA-N. The full InChI is InChI=1S/C24H44N2O3/c1-12-29-23(28)18(6)15-20(17(4)5)26(11)22(27)19(16(2)3)13-14-21(25-10)24(7,8)9/h13-17,19-21,25H,12H2,1-11H3/b14-13+,18-15+/t19-,20+,21+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 408.63 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58650324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).