[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid

C25H27N3O6S2 — CID 24815591

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815591) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 24815591
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2c(s1)CCC2
• InChI: InChI=1S/C25H27N3O6S2/c1-34-25(30)19(14-16-6-3-2-4-7-16)23(29)26-21(24-27-20-8-5-9-22(20)35-24)15-17-10-12-18(13-11-17)28-36(31,32)33/h2-4,6-7,10-13,19,21,28H,5,8-9,14-15H2,1H3,(H,26,29)(H,31,32,33)/t19-,21-/m0/s1
• InChIKey: STDCKISMORGPRW-FPOVZHCZSA-N
• XLogP: 3.28
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.28
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-(5,6-dihydro-4H-cyclopenta[d][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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24815591) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][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-(5,6-dihydro-4H-cyclopenta[d][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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid is COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2c(s1)CCC2.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is STDCKISMORGPRW-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-34-25(30)19(14-16-6-3-2-4-7-16)23(29)26-21(24-27-20-8-5-9-22(20)35-24)15-17-10-12-18(13-11-17)28-36(31,32)33/h2-4,6-7,10-13,19,21,28H,5,8-9,14-15H2,1H3,(H,26,29)(H,31,32,33)/t19-,21-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 529.64 g/mol, XLogP of 3.28, 10 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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).