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

C19H31FN4O4 — CID 89273402

IUPACN-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](/C=C(\C)/C(=O)N1CCCC1C(=O)NCCF)N(C)C(=O)CNC=O
InChIInChI=1S/C19H31FN4O4/c1-13(2)16(23(4)17(26)11-21-12-25)10-14(3)19(28)24-9-5-6-15(24)18(27)22-8-7-20/h10,12-13,15-16H,5-9,11H2,1-4H3,(H,21,25)(H,22,27)/b14-10+/t15?,16-/m1/s1
InChIKeyWIWRLUROMKQJKE-IDQLDTIISA-N
MW398.50 g/mol
LogP0.80
Rot. Bonds9

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

N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 89273402) has the molecular formula C19H31FN4O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID89273402
Molecular FormulaC19H31FN4O4
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC NameN-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](/C=C(\C)/C(=O)N1CCCC1C(=O)NCCF)N(C)C(=O)CNC=O
InChIInChI=1S/C19H31FN4O4/c1-13(2)16(23(4)17(26)11-21-12-25)10-14(3)19(28)24-9-5-6-15(24)18(27)22-8-7-20/h10,12-13,15-16H,5-9,11H2,1-4H3,(H,21,25)(H,22,27)/b14-10+/t15?,16-/m1/s1
InChIKeyWIWRLUROMKQJKE-IDQLDTIISA-N
XLogP0.80
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity609

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.80
H-Bond Donors ≤ 52
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-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354462
(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354463
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650012
(2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234527
4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
(2R)-N-[(2S)-1-[[(E)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 89934601
N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 90714047
(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 90750491
(2R)-N-[(2S)-1-[[6-[(2S)-2-(2-fluoroethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 123248551
N-(2-fluoroethyl)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123273850
N-[(Z)-1-fluoro-4-prop-2-enylhept-4-en-3-yl]-1-methylpyrrolidine-2-carboxamide
CID 143101764
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170581837

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 89273402) is N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](/C=C(\C)/C(=O)N1CCCC1C(=O)NCCF)N(C)C(=O)CNC=O.
What is the InChIKey of N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is WIWRLUROMKQJKE-IDQLDTIISA-N. The full InChI is InChI=1S/C19H31FN4O4/c1-13(2)16(23(4)17(26)11-21-12-25)10-14(3)19(28)24-9-5-6-15(24)18(27)22-8-7-20/h10,12-13,15-16H,5-9,11H2,1-4H3,(H,21,25)(H,22,27)/b14-10+/t15?,16-/m1/s1.
What are the key properties of N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89273402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).