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

C33H35N5O3S — CID 98186772

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

(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98186772) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98186772
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CCc1ccc(NC(=O)[C@H](CC)SC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCCc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C33H35N5O3S/c1-3-22-14-16-24(17-15-22)35-31(40)28(4-2)42-33-37-26-13-9-8-12-25(26)30-36-27(32(41)38(30)33)18-19-29(39)34-21-20-23-10-6-5-7-11-23/h5-17,27-28H,3-4,18-21H2,1-2H3,(H,34,39)(H,35,40)/t27-,28+/m1/s1
• InChIKey: XAMWJWVVMDHMDG-IZLXSDGUSA-N
• XLogP: 5.50
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.50
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-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The IUPAC name of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98186772) is (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-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-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

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

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

The InChIKey is XAMWJWVVMDHMDG-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-3-22-14-16-24(17-15-22)35-31(40)28(4-2)42-33-37-26-13-9-8-12-25(26)30-36-27(32(41)38(30)33)18-19-29(39)34-21-20-23-10-6-5-7-11-23/h5-17,27-28H,3-4,18-21H2,1-2H3,(H,34,39)(H,35,40)/t27-,28+/m1/s1.

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

(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 581.74 g/mol, XLogP of 5.50, 11 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-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 98186772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).