(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

C21H36N4O4 — CID 89273473

IUPAC(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C21H36N4O4/c1-7-16(5)23-20(28)17-9-8-10-25(17)21(29)15(4)11-18(14(2)3)24(6)19(27)12-22-13-26/h11,13-14,16-18H,7-10,12H2,1-6H3,(H,22,26)(H,23,28)/b15-11+/t16-,17+,18-/m1/s1
InChIKeyVIGAYJPPPNSAQA-KSHBPYNCSA-N
MW408.54 g/mol
LogP1.07
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 89273473) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID89273473
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C21H36N4O4/c1-7-16(5)23-20(28)17-9-8-10-25(17)21(29)15(4)11-18(14(2)3)24(6)19(27)12-22-13-26/h11,13-14,16-18H,7-10,12H2,1-6H3,(H,22,26)(H,23,28)/b15-11+/t16-,17+,18-/m1/s1
InChIKeyVIGAYJPPPNSAQA-KSHBPYNCSA-N
XLogP1.07
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.07
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'}

Analyze (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 123467758
(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-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
(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
(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide
CID 123572637
(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 89273430
tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123566388
(2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273414
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 159095057
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 89273473) is (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is CC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is VIGAYJPPPNSAQA-KSHBPYNCSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-7-16(5)23-20(28)17-9-8-10-25(17)21(29)15(4)11-18(14(2)3)24(6)19(27)12-22-13-26/h11,13-14,16-18H,7-10,12H2,1-6H3,(H,22,26)(H,23,28)/b15-11+/t16-,17+,18-/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89273473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).