(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide

C20H25FN4O4 — CID 167001056

IUPAC(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O4/c1-13(26)25-10-2-3-18(25)20(29)24-17(9-8-16(27)11-22)19(28)23-12-14-4-6-15(21)7-5-14/h4-7,11,17-18,22H,2-3,8-10,12H2,1H3,(H,23,28)(H,24,29)/b22-11+/t17-,18-/m0/s1
InChIKeyFRUPYZILAITGLN-AIHKSIKWSA-N
MW404.44 g/mol
LogP0.94
Rot. Bonds9

About (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 167001056) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID167001056
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O4/c1-13(26)25-10-2-3-18(25)20(29)24-17(9-8-16(27)11-22)19(28)23-12-14-4-6-15(21)7-5-14/h4-7,11,17-18,22H,2-3,8-10,12H2,1H3,(H,23,28)(H,24,29)/b22-11+/t17-,18-/m0/s1
InChIKeyFRUPYZILAITGLN-AIHKSIKWSA-N
XLogP0.94
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide
CID 167001038
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-3-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000546
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
CID 167000282
1-amino-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167001137
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95319020

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide (CID 167001056) is (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FRUPYZILAITGLN-AIHKSIKWSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-13(26)25-10-2-3-18(25)20(29)24-17(9-8-16(27)11-22)19(28)23-12-14-4-6-15(21)7-5-14/h4-7,11,17-18,22H,2-3,8-10,12H2,1H3,(H,23,28)(H,24,29)/b22-11+/t17-,18-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167001056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).