1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C39H36Cl2N4O5 — CID 135147921

About 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147921) has the molecular formula C39H36Cl2N4O5 and a molecular weight of 711.65 g/mol. Its IUPAC name is 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 135147921
• Molecular Formula: C39H36Cl2N4O5
• Molecular Weight: 711.65 g/mol
• Exact Mass: 710.21
• IUPAC Name: 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC(O)C4)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(Cl)c3o2)c1C
• InChI: InChI=1S/C39H36Cl2N4O5/c1-21-27(5-3-7-29(21)37-42-33-15-23(13-31(40)35(33)49-37)17-44-11-9-25(19-44)39(47)48)28-6-4-8-30(22(28)2)38-43-34-16-24(14-32(41)36(34)50-38)18-45-12-10-26(46)20-45/h3-8,13-16,25-26,46H,9-12,17-20H2,1-2H3,(H,47,48)
• InChIKey: NHQGCNGPRDNSFG-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.65
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147921) is 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC(O)C4)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(Cl)c3o2)c1C.

What is the InChIKey of 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NHQGCNGPRDNSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2N4O5/c1-21-27(5-3-7-29(21)37-42-33-15-23(13-31(40)35(33)49-37)17-44-11-9-25(19-44)39(47)48)28-6-4-8-30(22(28)2)38-43-34-16-24(14-32(41)36(34)50-38)18-45-12-10-26(46)20-45/h3-8,13-16,25-26,46H,9-12,17-20H2,1-2H3,(H,47,48).

What are the key properties of 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 711.65 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).