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

C35H44N4O2 — CID 157194178

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

tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 157194178) has the molecular formula C35H44N4O2 and a molecular weight of 552.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
• PubChem CID: 157194178
• Molecular Formula: C35H44N4O2
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.35
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
• SMILES: C[C@H](c1ncc(-c2ccc3cc(C#CC4=CN=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C4)ccc3c2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C35H44N4O2/c1-22(33(2,3)4)31-37-21-29(38-31)27-16-15-25-17-23(13-14-26(25)19-27)11-12-24-18-28(36-20-24)30(34(5,6)7)39-32(40)41-35(8,9)10/h13-17,19-22,30H,18H2,1-10H3,(H,37,38)(H,39,40)/t22-,30-/m1/s1
• InChIKey: XZKZYRNNPFBRKF-YKGWIAGDSA-N
• XLogP: 8.40
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	8.40
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-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate (CID 157194178) is tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is C[C@H](c1ncc(-c2ccc3cc(C#CC4=CN=C([C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C4)ccc3c2)[nH]1)C(C)(C)C.

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

The InChIKey is XZKZYRNNPFBRKF-YKGWIAGDSA-N. The full InChI is InChI=1S/C35H44N4O2/c1-22(33(2,3)4)31-37-21-29(38-31)27-16-15-25-17-23(13-14-26(25)19-27)11-12-24-18-28(36-20-24)30(34(5,6)7)39-32(40)41-35(8,9)10/h13-17,19-22,30H,18H2,1-10H3,(H,37,38)(H,39,40)/t22-,30-/m1/s1.

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

tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 552.76 g/mol, XLogP of 8.40, 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-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 157194178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).