benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C29H29Cl2N3O4 — CID 69247778

About benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 69247778) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 69247778
• Molecular Formula: C29H29Cl2N3O4
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.15
• IUPAC Name: benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)NC(CCc1nc2cc(Cl)c(Cl)cc2n1-c1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29Cl2N3O4/c1-29(2,3)38-28(36)33-23(27(35)37-18-19-10-6-4-7-11-19)14-15-26-32-24-16-21(30)22(31)17-25(24)34(26)20-12-8-5-9-13-20/h4-13,16-17,23H,14-15,18H2,1-3H3,(H,33,36)
• InChIKey: FINIFBIXPUDGHD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 69247778) is benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NC(CCc1nc2cc(Cl)c(Cl)cc2n1-c1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is FINIFBIXPUDGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c1-29(2,3)38-28(36)33-23(27(35)37-18-19-10-6-4-7-11-19)14-15-26-32-24-16-21(30)22(31)17-25(24)34(26)20-12-8-5-9-13-20/h4-13,16-17,23H,14-15,18H2,1-3H3,(H,33,36).

What are the key properties of benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 554.47 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 69247778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).