tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

C21H35N3O5 — CID 123566388

IUPACtert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5/c1-14(2)17(23(7)18(26)12-22-13-25)11-15(3)19(27)24-10-8-9-16(24)20(28)29-21(4,5)6/h11,13-14,16-17H,8-10,12H2,1-7H3,(H,22,25)/t16-,17?/m0/s1
InChIKeyYYYSATNHUDWBOC-BHWOMJMDSA-N
MW409.53 g/mol
LogP1.49
Rot. Bonds8

About tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 123566388) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID123566388
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Nametert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5/c1-14(2)17(23(7)18(26)12-22-13-25)11-15(3)19(27)24-10-8-9-16(24)20(28)29-21(4,5)6/h11,13-14,16-17H,8-10,12H2,1-7H3,(H,22,25)/t16-,17?/m0/s1
InChIKeyYYYSATNHUDWBOC-BHWOMJMDSA-N
XLogP1.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273473
benzyl (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 89273292
benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123477309
(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123538932
(2S)-N-cyclohexyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123981028
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 157073061
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide
CID 123651066
(2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273440
tert-butyl (2R)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylate
CID 58650203
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 123467758
(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123624985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 123566388) is tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is CC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is YYYSATNHUDWBOC-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-14(2)17(23(7)18(26)12-22-13-25)11-15(3)19(27)24-10-8-9-16(24)20(28)29-21(4,5)6/h11,13-14,16-17H,8-10,12H2,1-7H3,(H,22,25)/t16-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123566388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).