tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate

C39H48N4O2 — CID 159520787

About tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate

tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 159520787) has the molecular formula C39H48N4O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate
• PubChem CID: 159520787
• Molecular Formula: C39H48N4O2
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.38
• IUPAC Name: tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate
• SMILES: C[C@H](c1nc2c([nH]1)CCc1cc(-c3ccc4c5c(ccc4c3)N=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C5)ccc1-2)C(C)(C)C
• InChI: InChI=1S/C39H48N4O2/c1-22(37(2,3)4)35-41-31-18-14-26-20-24(12-16-28(26)33(31)42-35)23-11-15-27-25(19-23)13-17-30-29(27)21-32(40-30)34(38(5,6)7)43-36(44)45-39(8,9)10/h11-13,15-17,19-20,22,34H,14,18,21H2,1-10H3,(H,41,42)(H,43,44)/t22-,34-/m1/s1
• InChIKey: CTEYZFHAQOFYDW-GMWXTNTRSA-N
• XLogP: 9.71
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate (CID 159520787) is tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate is C[C@H](c1nc2c([nH]1)CCc1cc(-c3ccc4c5c(ccc4c3)N=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C5)ccc1-2)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate?

The InChIKey is CTEYZFHAQOFYDW-GMWXTNTRSA-N. The full InChI is InChI=1S/C39H48N4O2/c1-22(37(2,3)4)35-41-31-18-14-26-20-24(12-16-28(26)33(31)42-35)23-11-15-27-25(19-23)13-17-30-29(27)21-32(40-30)34(38(5,6)7)43-36(44)45-39(8,9)10/h11-13,15-17,19-20,22,34H,14,18,21H2,1-10H3,(H,41,42)(H,43,44)/t22-,34-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate?

tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 604.84 g/mol, XLogP of 9.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 159520787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).