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

C29H35N5O4S — CID 98354901

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

(2S)-N-(3-methoxypropyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98354901) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is (2S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98354901
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: (2S)-N-(3-methoxypropyl)-2-[[(2R)-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)NCCCOC
• InChI: InChI=1S/C29H35N5O4S/c1-3-24(27(36)31-17-9-19-38-2)39-29-33-22-13-8-7-12-21(22)26-32-23(28(37)34(26)29)14-15-25(35)30-18-16-20-10-5-4-6-11-20/h4-8,10-13,23-24H,3,9,14-19H2,1-2H3,(H,30,35)(H,31,36)/t23-,24+/m1/s1
• InChIKey: OXNZILJLZAQGJG-RPWUZVMVSA-N
• XLogP: 3.45
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(2-phenylethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98354901) is (2S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-2-[[(2R)-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)NCCCOC.

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

The InChIKey is OXNZILJLZAQGJG-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-3-24(27(36)31-17-9-19-38-2)39-29-33-22-13-8-7-12-21(22)26-32-23(28(37)34(26)29)14-15-25(35)30-18-16-20-10-5-4-6-11-20/h4-8,10-13,23-24H,3,9,14-19H2,1-2H3,(H,30,35)(H,31,36)/t23-,24+/m1/s1.

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

(2S)-N-(3-methoxypropyl)-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 549.70 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-methoxypropyl)-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 98354901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).