(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione

C35H38ClN3O6 — CID 58351826

About (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione

(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione (PubChem CID 58351826) has the molecular formula C35H38ClN3O6 and a molecular weight of 632.16 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione
• PubChem CID: 58351826
• Molecular Formula: C35H38ClN3O6
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.24
• IUPAC Name: (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione
• SMILES: COc1ccc(CC(=O)N2C[C@H](OCc3ccc(Cl)cc3)C[C@H]2C(=O)C[C@@H](CCCCN)C(=O)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C35H38ClN3O6/c1-43-27-15-11-23(12-16-27)18-33(41)39-21-28(44-22-24-9-13-26(36)14-10-24)20-30(39)31(40)19-25(6-4-5-17-37)34(42)35-38-29-7-2-3-8-32(29)45-35/h2-3,7-16,25,28,30H,4-6,17-22,37H2,1H3/t25-,28-,30+/m1/s1
• InChIKey: RXIVNRDPOTUGKO-CZMKHNCBSA-N
• XLogP: 5.81
• TPSA: 124.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione?

The IUPAC name of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione (CID 58351826) is (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione.

What is the SMILES notation for (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione?

The canonical SMILES for (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione is COc1ccc(CC(=O)N2C[C@H](OCc3ccc(Cl)cc3)C[C@H]2C(=O)C[C@@H](CCCCN)C(=O)c2nc3ccccc3o2)cc1.

What is the InChIKey of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione?

The InChIKey is RXIVNRDPOTUGKO-CZMKHNCBSA-N. The full InChI is InChI=1S/C35H38ClN3O6/c1-43-27-15-11-23(12-16-27)18-33(41)39-21-28(44-22-24-9-13-26(36)14-10-24)20-30(39)31(40)19-25(6-4-5-17-37)34(42)35-38-29-7-2-3-8-32(29)45-35/h2-3,7-16,25,28,30H,4-6,17-22,37H2,1H3/t25-,28-,30+/m1/s1.

What are the key properties of (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione?

(2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione has a molecular weight of 632.16 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-aminobutyl)-1-(1,3-benzoxazol-2-yl)-4-[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]butane-1,4-dione is sourced from PubChem (CID 58351826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).