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

C29H35N5O3S — CID 92694487

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

(2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide (PubChem CID 92694487) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
• PubChem CID: 92694487
• Molecular Formula: C29H35N5O3S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.25
• IUPAC Name: (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
• SMILES: CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc(CC)cc3)N2C1=O
• InChI: InChI=1S/C29H35N5O3S/c1-4-7-18-30-25(35)17-16-23-28(37)34-26(32-23)21-10-8-9-11-22(21)33-29(34)38-24(6-3)27(36)31-20-14-12-19(5-2)13-15-20/h8-15,23-24H,4-7,16-18H2,1-3H3,(H,30,35)(H,31,36)/t23-,24-/m1/s1
• InChIKey: HWVSABOKPXBCOP-DNQXCXABSA-N
• XLogP: 5.05
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide (CID 92694487) is (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide is CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(S[C@H](CC)C(=O)Nc3ccc(CC)cc3)N2C1=O.

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

The InChIKey is HWVSABOKPXBCOP-DNQXCXABSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-4-7-18-30-25(35)17-16-23-28(37)34-26(32-23)21-10-8-9-11-22(21)33-29(34)38-24(6-3)27(36)31-20-14-12-19(5-2)13-15-20/h8-15,23-24H,4-7,16-18H2,1-3H3,(H,30,35)(H,31,36)/t23-,24-/m1/s1.

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

(2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide has a molecular weight of 533.70 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide is sourced from PubChem (CID 92694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).