(2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide

C28H33N5O4S — CID 98354156

About (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide

(2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (PubChem CID 98354156) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• PubChem CID: 98354156
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• SMILES: CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3cccc(OC)c3)N2C1=O
• InChI: InChI=1S/C28H33N5O4S/c1-4-6-16-29-24(34)15-14-22-27(36)33-25(31-22)20-12-7-8-13-21(20)32-28(33)38-23(5-2)26(35)30-18-10-9-11-19(17-18)37-3/h7-13,17,22-23H,4-6,14-16H2,1-3H3,(H,29,34)(H,30,35)/t22-,23-/m0/s1
• InChIKey: NYCVHNQSVPGSQA-GOTSBHOMSA-N
• XLogP: 4.50
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.50
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)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (CID 98354156) is (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3cccc(OC)c3)N2C1=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

The InChIKey is NYCVHNQSVPGSQA-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-4-6-16-29-24(34)15-14-22-27(36)33-25(31-22)20-12-7-8-13-21(20)32-28(33)38-23(5-2)26(35)30-18-10-9-11-19(17-18)37-3/h7-13,17,22-23H,4-6,14-16H2,1-3H3,(H,29,34)(H,30,35)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

(2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 535.67 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 98354156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).