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

C27H26N4O4S — CID 177054248

IUPAC(2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCn1c(S[C@@](C)(C(=O)N2CCC[C@@H]2C(=O)O)c2cccnc2)nc2cc3ccccc3cc2c1=O
InChIInChI=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
InChIKeyHCZMFXKRZBRYRE-AJTFRIOCSA-N
MW502.60 g/mol
LogP4.05
Rot. Bonds6

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 CID177054248
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name(2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCn1c(S[C@@](C)(C(=O)N2CCC[C@@H]2C(=O)O)c2cccnc2)nc2cc3ccccc3cc2c1=O
InChIInChI=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
InChIKeyHCZMFXKRZBRYRE-AJTFRIOCSA-N
XLogP4.05
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).