(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

C26H23N5O3 — CID 24990813

IUPAC(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCC1(C)C(=O)C=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIInChI=1S/C26H23N5O3/c1-26(2)21(14-22(26)32)29-20(25(33)34)13-16-7-9-18(10-8-16)31-23(17-5-3-11-27-15-17)30-19-6-4-12-28-24(19)31/h3-12,14-15,20,29H,13H2,1-2H3,(H,33,34)/t20-/m0/s1
InChIKeyXPOXILWLEPQOOH-FQEVSTJZSA-N
MW453.50 g/mol
LogP3.56
Rot. Bonds7

About (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 24990813) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
PubChem CID24990813
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCC1(C)C(=O)C=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O
InChIInChI=1S/C26H23N5O3/c1-26(2)21(14-22(26)32)29-20(25(33)34)13-16-7-9-18(10-8-16)31-23(17-5-3-11-27-15-17)30-19-6-4-12-28-24(19)31/h3-12,14-15,20,29H,13H2,1-2H3,(H,33,34)/t20-/m0/s1
InChIKeyXPOXILWLEPQOOH-FQEVSTJZSA-N
XLogP3.56
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (CID 24990813) is (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is CC1(C)C(=O)C=C1N[C@@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is XPOXILWLEPQOOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-26(2)21(14-22(26)32)29-20(25(33)34)13-16-7-9-18(10-8-16)31-23(17-5-3-11-27-15-17)30-19-6-4-12-28-24(19)31/h3-12,14-15,20,29H,13H2,1-2H3,(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
(2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-3-[4-(2-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 24990813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).