(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C32H33N5O3S — CID 98359220

About (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98359220) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98359220
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CCc1ccc(NC(=O)[C@H](CC)SC2=Nc3ccccc3C3=N[C@H](CC(=O)NCCc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C32H33N5O3S/c1-3-21-14-16-23(17-15-21)34-30(39)27(4-2)41-32-36-25-13-9-8-12-24(25)29-35-26(31(40)37(29)32)20-28(38)33-19-18-22-10-6-5-7-11-22/h5-17,26-27H,3-4,18-20H2,1-2H3,(H,33,38)(H,34,39)/t26-,27+/m1/s1
• InChIKey: BXVYQPYEAARMPL-SXOMAYOGSA-N
• XLogP: 5.11
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The IUPAC name of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98359220) is (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CCc1ccc(NC(=O)[C@H](CC)SC2=Nc3ccccc3C3=N[C@H](CC(=O)NCCc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The InChIKey is BXVYQPYEAARMPL-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-3-21-14-16-23(17-15-21)34-30(39)27(4-2)41-32-36-25-13-9-8-12-24(25)29-35-26(31(40)37(29)32)20-28(38)33-19-18-22-10-6-5-7-11-22/h5-17,26-27H,3-4,18-20H2,1-2H3,(H,33,38)(H,34,39)/t26-,27+/m1/s1.

What are the key properties of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 567.72 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 98359220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).