methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate

C26H34N6O6S — CID 130359235

About methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate

methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate (PubChem CID 130359235) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate.

Molecular Properties

• Compound Name: methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate
• PubChem CID: 130359235
• Molecular Formula: C26H34N6O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.23
• IUPAC Name: methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate
• SMILES: COCC(C(=O)OS(C)(=O)=O)[C@H]1C[C@@H](C)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1
• InChI: InChI=1S/C26H34N6O6S/c1-16-11-18(21(15-37-4)25(33)38-39(5,35)36)12-22(16)28-26(34)29-24-17(2)23(19-13-27-31(3)14-19)30-32(24)20-9-7-6-8-10-20/h6-10,13-14,16,18,21-22H,11-12,15H2,1-5H3,(H2,28,29,34)/t16-,18+,21?,22-/m1/s1
• InChIKey: KZGJGGBILRWJHP-XVZLYUHWSA-N
• XLogP: 2.88
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate?

The IUPAC name of methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate (CID 130359235) is methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate.

What is the SMILES notation for methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate?

The canonical SMILES for methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate is COCC(C(=O)OS(C)(=O)=O)[C@H]1C[C@@H](C)[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)C1.

What is the InChIKey of methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate?

The InChIKey is KZGJGGBILRWJHP-XVZLYUHWSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-16-11-18(21(15-37-4)25(33)38-39(5,35)36)12-22(16)28-26(34)29-24-17(2)23(19-13-27-31(3)14-19)30-32(24)20-9-7-6-8-10-20/h6-10,13-14,16,18,21-22H,11-12,15H2,1-5H3,(H2,28,29,34)/t16-,18+,21?,22-/m1/s1.

What are the key properties of methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate?

methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate has a molecular weight of 558.66 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfonyl 3-methoxy-2-[(1S,3R,4R)-3-methyl-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]cyclopentyl]propanoate is sourced from PubChem (CID 130359235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).