(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C21H28FN3O5 — CID 7631566

IUPAC(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(C)C)C(=O)O
InChIInChI=1S/C21H28FN3O5/c1-11(2)17(20(28)24-18(12(3)4)21(29)30)23-19(27)13-9-16(26)25(10-13)15-7-5-14(22)6-8-15/h5-8,11-13,17-18H,9-10H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)/t13-,17-,18-/m0/s1
InChIKeyCZYUBIYYIFUJPO-KKXDTOCCSA-N
MW421.47 g/mol
LogP1.54
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 7631566) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID7631566
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(C)C)C(=O)O
InChIInChI=1S/C21H28FN3O5/c1-11(2)17(20(28)24-18(12(3)4)21(29)30)23-19(27)13-9-16(26)25(10-13)15-7-5-14(22)6-8-15/h5-8,11-13,17-18H,9-10H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)/t13-,17-,18-/m0/s1
InChIKeyCZYUBIYYIFUJPO-KKXDTOCCSA-N
XLogP1.54
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoic acid
CID 133269506
2-[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 120513243
(3S)-1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7621365
(3S)-N-[(2S)-1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39312213
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
1-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-oxopyrrolidine-3-carboxylic acid
CID 102189276
2-[[1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119136960
(3S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30805561
2-[[(2S)-2-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 7094115
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
(2S)-2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238025
3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 43354000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 7631566) is (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CZYUBIYYIFUJPO-KKXDTOCCSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-11(2)17(20(28)24-18(12(3)4)21(29)30)23-19(27)13-9-16(26)25(10-13)15-7-5-14(22)6-8-15/h5-8,11-13,17-18H,9-10H2,1-4H3,(H,23,27)(H,24,28)(H,29,30)/t13-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 421.47 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7631566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).