2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

C38H40N6O4 — CID 71283228

About 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 71283228) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 71283228
• Molecular Formula: C38H40N6O4
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.31
• IUPAC Name: 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCc5[nH]c(C7CCCN7C(=O)O)nc5-6)cc4)cc3[nH]2)CCC1
• InChI: InChI=1S/C38H40N6O4/c1-37(2,3)48-35(45)43-38(17-5-18-38)34-40-28-15-12-25(21-30(28)41-34)23-9-7-22(8-10-23)24-11-14-27-26(20-24)13-16-29-32(27)42-33(39-29)31-6-4-19-44(31)36(46)47/h7-12,14-15,20-21,31H,4-6,13,16-19H2,1-3H3,(H,39,42)(H,40,41)(H,43,45)(H,46,47)
• InChIKey: LBFQVQUWFARHMZ-UHFFFAOYSA-N
• XLogP: 8.10
• 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	644.78
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 71283228) is 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCc5[nH]c(C7CCCN7C(=O)O)nc5-6)cc4)cc3[nH]2)CCC1.

What is the InChIKey of 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is LBFQVQUWFARHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-37(2,3)48-35(45)43-38(17-5-18-38)34-40-28-15-12-25(21-30(28)41-34)23-9-7-22(8-10-23)24-11-14-27-26(20-24)13-16-29-32(27)42-33(39-29)31-6-4-19-44(31)36(46)47/h7-12,14-15,20-21,31H,4-6,13,16-19H2,1-3H3,(H,39,42)(H,40,41)(H,43,45)(H,46,47).

What are the key properties of 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 644.78 g/mol, XLogP of 8.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71283228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).