3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid

C32H31N5O4 — CID 18341423

IUPAC3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)C(NC(=O)C(CC(=O)O)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(=O)Nc1ccncc1
InChIInChI=1S/C32H31N5O4/c1-32(2,3)29(31(41)35-26-12-15-34-16-13-26)36-30(40)27(18-28(38)39)37-17-14-25(20-37)24-10-8-23(9-11-24)22-6-4-21(19-33)5-7-22/h4-17,20,27,29H,18H2,1-3H3,(H,36,40)(H,38,39)(H,34,35,41)
InChIKeyHFCJCICAXRHLKW-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.27
Rot. Bonds9

About 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid

3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18341423) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18341423
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)C(NC(=O)C(CC(=O)O)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(=O)Nc1ccncc1
InChIInChI=1S/C32H31N5O4/c1-32(2,3)29(31(41)35-26-12-15-34-16-13-26)36-30(40)27(18-28(38)39)37-17-14-25(20-37)24-10-8-23(9-11-24)22-6-4-21(19-33)5-7-22/h4-17,20,27,29H,18H2,1-3H3,(H,36,40)(H,38,39)(H,34,35,41)
InChIKeyHFCJCICAXRHLKW-UHFFFAOYSA-N
XLogP5.27
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid (CID 18341423) is 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)C(NC(=O)C(CC(=O)O)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(=O)Nc1ccncc1.
What is the InChIKey of 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HFCJCICAXRHLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-32(2,3)29(31(41)35-26-12-15-34-16-13-26)36-30(40)27(18-28(38)39)37-17-14-25(20-37)24-10-8-23(9-11-24)22-6-4-21(19-33)5-7-22/h4-17,20,27,29H,18H2,1-3H3,(H,36,40)(H,38,39)(H,34,35,41).
What are the key properties of 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid?
3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 549.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18341423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).