tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate

C42H48N8O4 — CID 118234237

About tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate (PubChem CID 118234237) has the molecular formula C42H48N8O4 and a molecular weight of 728.90 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
• PubChem CID: 118234237
• Molecular Formula: C42H48N8O4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.38
• IUPAC Name: tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC1CC1)c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@H](CC7CC7)NC(=O)OC(C)(C)C)[nH]c6c5)ccc4n3)cc2[nH]1
• InChI: InChI=1S/C42H48N8O4/c1-41(2,3)53-39(51)49-35(19-23-7-8-23)37-45-31-13-11-25(21-33(31)47-37)27-15-17-30-29(43-27)18-16-28(44-30)26-12-14-32-34(22-26)48-38(46-32)36(20-24-9-10-24)50-40(52)54-42(4,5)6/h11-18,21-24,35-36H,7-10,19-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/t35-,36-/m0/s1
• InChIKey: YRQWERIYEPUMEN-ZPGRZCPFSA-N
• XLogP: 9.45
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate (CID 118234237) is tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CC1)c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@H](CC7CC7)NC(=O)OC(C)(C)C)[nH]c6c5)ccc4n3)cc2[nH]1.

What is the InChIKey of tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?

The InChIKey is YRQWERIYEPUMEN-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H48N8O4/c1-41(2,3)53-39(51)49-35(19-23-7-8-23)37-45-31-13-11-25(21-33(31)47-37)27-15-17-30-29(43-27)18-16-28(44-30)26-12-14-32-34(22-26)48-38(46-32)36(20-24-9-10-24)50-40(52)54-42(4,5)6/h11-18,21-24,35-36H,7-10,19-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/t35-,36-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate?

tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate has a molecular weight of 728.90 g/mol, XLogP of 9.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 118234237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).