[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C30H31N3O6S2 — CID 24815433

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815433) has the molecular formula C30H31N3O6S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 24815433
• Molecular Formula: C30H31N3O6S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.17
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)sc1-c1ccccc1
• InChI: InChI=1S/C30H31N3O6S2/c1-3-25-27(22-12-8-5-9-13-22)40-29(32-25)26(19-21-14-16-23(17-15-21)33-41(36,37)38)31-28(34)24(30(35)39-2)18-20-10-6-4-7-11-20/h4-17,24,26,33H,3,18-19H2,1-2H3,(H,31,34)(H,36,37,38)/t24-,26-/m0/s1
• InChIKey: WLGYBRRGNBZHIW-AHWVRZQESA-N
• XLogP: 5.02
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24815433) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)sc1-c1ccccc1.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is WLGYBRRGNBZHIW-AHWVRZQESA-N. The full InChI is InChI=1S/C30H31N3O6S2/c1-3-25-27(22-12-8-5-9-13-22)40-29(32-25)26(19-21-14-16-23(17-15-21)33-41(36,37)38)31-28(34)24(30(35)39-2)18-20-10-6-4-7-11-20/h4-17,24,26,33H,3,18-19H2,1-2H3,(H,31,34)(H,36,37,38)/t24-,26-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 593.73 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).