2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

C38H38N6O4 — CID 71283787

About 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 71283787) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 71283787
• Molecular Formula: C38H38N6O4
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.30
• IUPAC Name: 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1(c2nc3c(ccc4cc(-c5ccc(-c6ccc7nc(C8CCCN8C(=O)O)[nH]c7c6)cc5)ccc43)[nH]2)CCC1
• InChI: InChI=1S/C38H38N6O4/c1-37(2,3)48-35(45)43-38(17-5-18-38)34-41-29-16-13-26-20-24(11-14-27(26)32(29)42-34)22-7-9-23(10-8-22)25-12-15-28-30(21-25)40-33(39-28)31-6-4-19-44(31)36(46)47/h7-16,20-21,31H,4-6,17-19H2,1-3H3,(H,39,40)(H,41,42)(H,43,45)(H,46,47)
• InChIKey: CLPDDFJFMYLJCI-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 136.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 71283787) is 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NC1(c2nc3c(ccc4cc(-c5ccc(-c6ccc7nc(C8CCCN8C(=O)O)[nH]c7c6)cc5)ccc43)[nH]2)CCC1.

What is the InChIKey of 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is CLPDDFJFMYLJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-37(2,3)48-35(45)43-38(17-5-18-38)34-41-29-16-13-26-20-24(11-14-27(26)32(29)42-34)22-7-9-23(10-8-22)25-12-15-28-30(21-25)40-33(39-28)31-6-4-19-44(31)36(46)47/h7-16,20-21,31H,4-6,17-19H2,1-3H3,(H,39,40)(H,41,42)(H,43,45)(H,46,47).

What are the key properties of 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 642.76 g/mol, XLogP of 8.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71283787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).