ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate

C22H39N3O4 — CID 59234271

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C
InChIInChI=1S/C22H39N3O4/c1-9-29-21(28)15(2)14-16(3)25(8)20(27)18(22(4,5)6)23-19(26)17-12-10-11-13-24(17)7/h14,16-18H,9-13H2,1-8H3,(H,23,26)/b15-14+/t16-,17+,18+/m0/s1
InChIKeyTZQSFJWGPPGWKB-QGZUPQFCSA-N
MW409.57 g/mol
LogP2.36
Rot. Bonds7

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate (PubChem CID 59234271) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate
PubChem CID59234271
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C
InChIInChI=1S/C22H39N3O4/c1-9-29-21(28)15(2)14-16(3)25(8)20(27)18(22(4,5)6)23-19(26)17-12-10-11-13-24(17)7/h14,16-18H,9-13H2,1-8H3,(H,23,26)/b15-14+/t16-,17+,18+/m0/s1
InChIKeyTZQSFJWGPPGWKB-QGZUPQFCSA-N
XLogP2.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate
CID 90688418
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methyl (1R)-2-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;hydrochloride
CID 159780089
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
ethyl (4S)-4-[[(2S)-2-[[(2S)-1-tert-butylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90887797
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91473747
ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90968833
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90783784
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650178
tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66595504
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123417585
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650464

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate (CID 59234271) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate?
The InChIKey is TZQSFJWGPPGWKB-QGZUPQFCSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-9-29-21(28)15(2)14-16(3)25(8)20(27)18(22(4,5)6)23-19(26)17-12-10-11-13-24(17)7/h14,16-18H,9-13H2,1-8H3,(H,23,26)/b15-14+/t16-,17+,18+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate has a molecular weight of 409.57 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate is sourced from PubChem (CID 59234271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).