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

C31H37N5O3S — CID 98354927

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

(2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98354927) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98354927
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCCc3ccccc3)C(=O)N12)C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H37N5O3S/c1-2-26(29(38)33-22-13-7-4-8-14-22)40-31-35-24-16-10-9-15-23(24)28-34-25(30(39)36(28)31)17-18-27(37)32-20-19-21-11-5-3-6-12-21/h3,5-6,9-12,15-16,22,25-26H,2,4,7-8,13-14,17-20H2,1H3,(H,32,37)(H,33,38)/t25-,26+/m0/s1
• InChIKey: DETWWIMQIQCUIJ-IZZNHLLZSA-N
• XLogP: 4.74
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98354927) is (2R)-N-cyclohexyl-2-[[(2S)-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 (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCCc3ccccc3)C(=O)N12)C(=O)NC1CCCCC1.

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

The InChIKey is DETWWIMQIQCUIJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-2-26(29(38)33-22-13-7-4-8-14-22)40-31-35-24-16-10-9-15-23(24)28-34-25(30(39)36(28)31)17-18-27(37)32-20-19-21-11-5-3-6-12-21/h3,5-6,9-12,15-16,22,25-26H,2,4,7-8,13-14,17-20H2,1H3,(H,32,37)(H,33,38)/t25-,26+/m0/s1.

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

(2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 559.74 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 98354927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).