(2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid

C21H26FN3O4 — CID 139838590

IUPAC(2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid
SMILESCNC(=O)[C@@H](NC(=O)C[C@H](C(=O)O)c1ccn(-c2ccc(F)cc2)c1)C(C)(C)C
InChIInChI=1S/C21H26FN3O4/c1-21(2,3)18(19(27)23-4)24-17(26)11-16(20(28)29)13-9-10-25(12-13)15-7-5-14(22)6-8-15/h5-10,12,16,18H,11H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t16-,18+/m0/s1
InChIKeyKJGKNLJOLISWQK-FUHWJXTLSA-N
MW403.45 g/mol
LogP2.45
Rot. Bonds7

About (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid

(2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid (PubChem CID 139838590) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid
PubChem CID139838590
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid
SMILESCNC(=O)[C@@H](NC(=O)C[C@H](C(=O)O)c1ccn(-c2ccc(F)cc2)c1)C(C)(C)C
InChIInChI=1S/C21H26FN3O4/c1-21(2,3)18(19(27)23-4)24-17(26)11-16(20(28)29)13-9-10-25(12-13)15-7-5-14(22)6-8-15/h5-10,12,16,18H,11H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t16-,18+/m0/s1
InChIKeyKJGKNLJOLISWQK-FUHWJXTLSA-N
XLogP2.45
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid (CID 139838590) is (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid is CNC(=O)[C@@H](NC(=O)C[C@H](C(=O)O)c1ccn(-c2ccc(F)cc2)c1)C(C)(C)C.
What is the InChIKey of (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
The InChIKey is KJGKNLJOLISWQK-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-21(2,3)18(19(27)23-4)24-17(26)11-16(20(28)29)13-9-10-25(12-13)15-7-5-14(22)6-8-15/h5-10,12,16,18H,11H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t16-,18+/m0/s1.
What are the key properties of (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid?
(2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid has a molecular weight of 403.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-[1-(4-fluorophenyl)pyrrol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139838590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).