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

C25H32N4O4 — CID 89273414

IUPAC(2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)CNC=O)cc1
InChIInChI=1S/C25H32N4O4/c1-6-19-9-11-20(12-10-19)27-24(32)21-8-7-13-29(21)25(33)18(4)14-22(17(2)3)28(5)23(31)15-26-16-30/h1,9-12,14,16-17,21-22H,7-8,13,15H2,2-5H3,(H,26,30)(H,27,32)/b18-14+/t21-,22?/m0/s1
InChIKeyYYVLMVNZMVMNLZ-OMPRQEODSA-N
MW452.56 g/mol
LogP1.77
Rot. Bonds9

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

(2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 89273414) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID89273414
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESC#Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)CNC=O)cc1
InChIInChI=1S/C25H32N4O4/c1-6-19-9-11-20(12-10-19)27-24(32)21-8-7-13-29(21)25(33)18(4)14-22(17(2)3)28(5)23(31)15-26-16-30/h1,9-12,14,16-17,21-22H,7-8,13,15H2,2-5H3,(H,26,30)(H,27,32)/b18-14+/t21-,22?/m0/s1
InChIKeyYYVLMVNZMVMNLZ-OMPRQEODSA-N
XLogP1.77
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[1-[[(E)-6-[2-[(4-ethynylphenyl)carbamoyl]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 163588444
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273473
(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-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 123467758
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 89273414) is (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is C#Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)CNC=O)cc1.
What is the InChIKey of (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is YYVLMVNZMVMNLZ-OMPRQEODSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-6-19-9-11-20(12-10-19)27-24(32)21-8-7-13-29(21)25(33)18(4)14-22(17(2)3)28(5)23(31)15-26-16-30/h1,9-12,14,16-17,21-22H,7-8,13,15H2,2-5H3,(H,26,30)(H,27,32)/b18-14+/t21-,22?/m0/s1.
What are the key properties of (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethynylphenyl)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89273414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).