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

C28H30N4O4 — CID 18341389

IUPAC3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)C(NC(=O)C(CC(=O)O)c1ccn(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(C)(C)C
InChIInChI=1S/C28H30N4O4/c1-28(2,3)25(27(36)30-4)31-26(35)23(15-24(33)34)21-13-14-32(17-21)22-11-9-20(10-12-22)19-7-5-18(16-29)6-8-19/h5-14,17,23,25H,15H2,1-4H3,(H,30,36)(H,31,35)(H,33,34)
InChIKeyUARDZWGWRFHLHE-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.85
Rot. Bonds8

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

3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18341389) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18341389
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)C(NC(=O)C(CC(=O)O)c1ccn(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(C)(C)C
InChIInChI=1S/C28H30N4O4/c1-28(2,3)25(27(36)30-4)31-26(35)23(15-24(33)34)21-13-14-32(17-21)22-11-9-20(10-12-22)19-7-5-18(16-29)6-8-19/h5-14,17,23,25H,15H2,1-4H3,(H,30,36)(H,31,35)(H,33,34)
InChIKeyUARDZWGWRFHLHE-UHFFFAOYSA-N
XLogP3.85
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18341389) is 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)C(NC(=O)C(CC(=O)O)c1ccn(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(C)(C)C.
What is the InChIKey of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UARDZWGWRFHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-28(2,3)25(27(36)30-4)31-26(35)23(15-24(33)34)21-13-14-32(17-21)22-11-9-20(10-12-22)19-7-5-18(16-29)6-8-19/h5-14,17,23,25H,15H2,1-4H3,(H,30,36)(H,31,35)(H,33,34).
What are the key properties of 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-cyanophenyl)phenyl]pyrrol-3-yl]-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18341389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).