(6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C35H35N3O9 — CID 90315779

About (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

(6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90315779) has the molecular formula C35H35N3O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 90315779
• Molecular Formula: C35H35N3O9
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.24
• IUPAC Name: (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)OC5OC(C=O)C(O)C(O)C5O)CC4)cc3)cc2)cnn1C)c1ccccc1
• InChI: InChI=1S/C35H35N3O9/c1-20(21-6-4-3-5-7-21)45-34(44)37-31-26(18-36-38(31)2)24-10-8-22(9-11-24)23-12-14-25(15-13-23)35(16-17-35)33(43)47-32-30(42)29(41)28(40)27(19-39)46-32/h3-15,18-20,27-30,32,40-42H,16-17H2,1-2H3,(H,37,44)/t20-,27?,28?,29?,30?,32?/m1/s1
• InChIKey: ODYMMIDWWZNTQI-MEKYTMNVSA-N
• XLogP: 3.65
• TPSA: 169.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 90315779) is (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)OC5OC(C=O)C(O)C(O)C5O)CC4)cc3)cc2)cnn1C)c1ccccc1.

What is the InChIKey of (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is ODYMMIDWWZNTQI-MEKYTMNVSA-N. The full InChI is InChI=1S/C35H35N3O9/c1-20(21-6-4-3-5-7-21)45-34(44)37-31-26(18-36-38(31)2)24-10-8-22(9-11-24)23-12-14-25(15-13-23)35(16-17-35)33(43)47-32-30(42)29(41)28(40)27(19-39)46-32/h3-15,18-20,27-30,32,40-42H,16-17H2,1-2H3,(H,37,44)/t20-,27?,28?,29?,30?,32?/m1/s1.

What are the key properties of (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

(6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 641.68 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90315779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).