(4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one

C35H31ClN4O4 — CID 138602613

About (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 138602613) has the molecular formula C35H31ClN4O4 and a molecular weight of 607.11 g/mol. Its IUPAC name is (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
• PubChem CID: 138602613
• Molecular Formula: C35H31ClN4O4
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.20
• IUPAC Name: (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
• SMILES: N[C@H](CCOc1ccccc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
• InChI: InChI=1S/C35H31ClN4O4/c36-29-17-9-7-15-27(29)32-22-31(38-40(32)25-13-5-2-6-14-25)28-16-8-10-18-33(28)43-20-19-30(37)34(41)39-26(23-44-35(39)42)21-24-11-3-1-4-12-24/h1-18,22,26,30H,19-21,23,37H2/t26-,30-/m1/s1
• InChIKey: RCTDDBTZRUZVOJ-PDDLMNHVSA-N
• XLogP: 6.55
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 138602613) is (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one is N[C@H](CCOc1ccccc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.

What is the InChIKey of (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

The InChIKey is RCTDDBTZRUZVOJ-PDDLMNHVSA-N. The full InChI is InChI=1S/C35H31ClN4O4/c36-29-17-9-7-15-27(29)32-22-31(38-40(32)25-13-5-2-6-14-25)28-16-8-10-18-33(28)43-20-19-30(37)34(41)39-26(23-44-35(39)42)21-24-11-3-1-4-12-24/h1-18,22,26,30H,19-21,23,37H2/t26-,30-/m1/s1.

What are the key properties of (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one?

(4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 607.11 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2R)-2-amino-4-[2-[5-(2-chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]butanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 138602613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).