tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate

C45H50N4O2 — CID 159406520

About tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate

tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 159406520) has the molecular formula C45H50N4O2 and a molecular weight of 678.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
• PubChem CID: 159406520
• Molecular Formula: C45H50N4O2
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.39
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
• SMILES: C[C@H](c1ncc(-c2ccc3cc(C#Cc4ccc5cc(C6=CN=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C6)ccc5c4)ccc3c2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C45H50N4O2/c1-28(43(2,3)4)41-47-27-39(48-41)36-20-19-32-22-30(14-16-34(32)24-36)12-11-29-13-15-33-23-35(18-17-31(33)21-29)37-25-38(46-26-37)40(44(5,6)7)49-42(50)51-45(8,9)10/h13-24,26-28,40H,25H2,1-10H3,(H,47,48)(H,49,50)/t28-,40-/m1/s1
• InChIKey: CJOMBLZLSXYYBL-VAJZRNNVSA-N
• XLogP: 11.06
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate (CID 159406520) is tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is C[C@H](c1ncc(-c2ccc3cc(C#Cc4ccc5cc(C6=CN=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C6)ccc5c4)ccc3c2)[nH]1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?

The InChIKey is CJOMBLZLSXYYBL-VAJZRNNVSA-N. The full InChI is InChI=1S/C45H50N4O2/c1-28(43(2,3)4)41-47-27-39(48-41)36-20-19-32-22-30(14-16-34(32)24-36)12-11-29-13-15-33-23-35(18-17-31(33)21-29)37-25-38(46-26-37)40(44(5,6)7)49-42(50)51-45(8,9)10/h13-24,26-28,40H,25H2,1-10H3,(H,47,48)(H,49,50)/t28-,40-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?

tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 678.92 g/mol, XLogP of 11.06, 5 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-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 159406520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).