benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine

C27H47N3O4 — CID 160541168

IUPACbenzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CC(C)C.CN1CCCC1.c1ccccc1
InChIInChI=1S/C12H20N2O4.C6H6.C5H11N.C4H10/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-4(2)3/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18);1-6H;2-5H2,1H3;4H,1-3H3/b9-5+;;;/t10-;;;/m1.../s1
InChIKeyQWUPMYVEMAURRO-NTDYIMFBSA-N
MW477.69 g/mol
LogP4.31
Rot. Bonds7

About benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine

benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine (PubChem CID 160541168) has the molecular formula C27H47N3O4 and a molecular weight of 477.69 g/mol. Its IUPAC name is benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine.

Molecular Properties

Compound Namebenzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
PubChem CID160541168
Molecular FormulaC27H47N3O4
Molecular Weight477.69 g/mol
Exact Mass477.36
IUPAC Namebenzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CC(C)C.CN1CCCC1.c1ccccc1
InChIInChI=1S/C12H20N2O4.C6H6.C5H11N.C4H10/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-4(2)3/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18);1-6H;2-5H2,1H3;4H,1-3H3/b9-5+;;;/t10-;;;/m1.../s1
InChIKeyQWUPMYVEMAURRO-NTDYIMFBSA-N
XLogP4.31
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
CID 158079545
methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
CID 161039194
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 123910612
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
(4S)-4-[(2-formamidoacetyl)-methylamino]-N,2,5-trimethylhex-2-enamide
CID 123780074
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273312
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123477309
benzyl (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 89273292

Frequently Asked Questions

What is the IUPAC name of benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine?
The IUPAC name of benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine (CID 160541168) is benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine.
What is the SMILES notation for benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine?
The canonical SMILES for benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CC(C)C.CN1CCCC1.c1ccccc1.
What is the InChIKey of benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine?
The InChIKey is QWUPMYVEMAURRO-NTDYIMFBSA-N. The full InChI is InChI=1S/C12H20N2O4.C6H6.C5H11N.C4H10/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15;1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-4(2)3/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18);1-6H;2-5H2,1H3;4H,1-3H3/b9-5+;;;/t10-;;;/m1.../s1.
What are the key properties of benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine?
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine has a molecular weight of 477.69 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine is sourced from PubChem (CID 160541168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).