2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate

C24H29N5O7S2 — CID 87538711

About 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate

2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate (PubChem CID 87538711) has the molecular formula C24H29N5O7S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate
• PubChem CID: 87538711
• Molecular Formula: C24H29N5O7S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate
• SMILES: Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3nc(CCOS(C)(=O)=O)ncc32)cc1
• InChI: InChI=1S/C24H29N5O7S2/c1-16-6-8-17(9-7-16)38(34,35)29-12-11-25-24(31)21(29)14-23(30)28-20-5-3-4-19-18(20)15-26-22(27-19)10-13-36-37(2,32)33/h6-9,11-12,15,20-21H,3-5,10,13-14H2,1-2H3,(H,25,31)(H,28,30)/t20-,21+/m1/s1
• InChIKey: ZOLYURMIYSFTIF-RTWAWAEBSA-N
• XLogP: 0.85
• TPSA: 164.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate?

The IUPAC name of 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate (CID 87538711) is 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3nc(CCOS(C)(=O)=O)ncc32)cc1.

What is the InChIKey of 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate?

The InChIKey is ZOLYURMIYSFTIF-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H29N5O7S2/c1-16-6-8-17(9-7-16)38(34,35)29-12-11-25-24(31)21(29)14-23(30)28-20-5-3-4-19-18(20)15-26-22(27-19)10-13-36-37(2,32)33/h6-9,11-12,15,20-21H,3-5,10,13-14H2,1-2H3,(H,25,31)(H,28,30)/t20-,21+/m1/s1.

What are the key properties of 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate?

2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate has a molecular weight of 563.66 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-5-[[2-[(3S)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 87538711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).