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

C30H31N5O4S — CID 98354861

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

(2R)-N-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98354861) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98354861
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: (2R)-N-(furan-2-ylmethyl)-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)NCc1ccco1
• InChI: InChI=1S/C30H31N5O4S/c1-2-25(28(37)32-19-21-11-8-18-39-21)40-30-34-23-13-7-6-12-22(23)27-33-24(29(38)35(27)30)14-15-26(36)31-17-16-20-9-4-3-5-10-20/h3-13,18,24-25H,2,14-17,19H2,1H3,(H,31,36)(H,32,37)/t24-,25+/m0/s1
• InChIKey: NVFVHMZUPVFAMW-LOSJGSFVSA-N
• XLogP: 4.21
• TPSA: 116.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-[[(2S)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98354861) is (2R)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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)NCc1ccco1.

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

The InChIKey is NVFVHMZUPVFAMW-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-2-25(28(37)32-19-21-11-8-18-39-21)40-30-34-23-13-7-6-12-22(23)27-33-24(29(38)35(27)30)14-15-26(36)31-17-16-20-9-4-3-5-10-20/h3-13,18,24-25H,2,14-17,19H2,1H3,(H,31,36)(H,32,37)/t24-,25+/m0/s1.

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

(2R)-N-(furan-2-ylmethyl)-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 557.68 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(furan-2-ylmethyl)-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 98354861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).