(2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid

C27H26N4O4S — CID 177054248

About (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 177054248) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 177054248
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCn1c(S[C@@](C)(C(=O)N2CCC[C@@H]2C(=O)O)c2cccnc2)nc2cc3ccccc3cc2c1=O
• InChI: InChI=1S/C27H26N4O4S/c1-3-30-23(32)20-14-17-8-4-5-9-18(17)15-21(20)29-26(30)36-27(2,19-10-6-12-28-16-19)25(35)31-13-7-11-22(31)24(33)34/h4-6,8-10,12,14-16,22H,3,7,11,13H2,1-2H3,(H,33,34)/t22-,27-/m1/s1
• InChIKey: HCZMFXKRZBRYRE-AJTFRIOCSA-N
• XLogP: 4.05
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid (CID 177054248) is (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid is CCn1c(S[C@@](C)(C(=O)N2CCC[C@@H]2C(=O)O)c2cccnc2)nc2cc3ccccc3cc2c1=O.

What is the InChIKey of (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HCZMFXKRZBRYRE-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-3-30-23(32)20-14-17-8-4-5-9-18(17)15-21(20)29-26(30)36-27(2,19-10-6-12-28-16-19)25(35)31-13-7-11-22(31)24(33)34/h4-6,8-10,12,14-16,22H,3,7,11,13H2,1-2H3,(H,33,34)/t22-,27-/m1/s1.

What are the key properties of (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 177054248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).