tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate

C29H32N4O3 — CID 135129072

About tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 135129072) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate
• PubChem CID: 135129072
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1
• InChI: InChI=1S/C29H32N4O3/c1-29(2,3)36-28(35)33-25(19-34)15-20-8-12-23(13-9-20)26-17-32-27(18-30-26)31-16-21-10-11-22-6-4-5-7-24(22)14-21/h4-14,17-18,25,34H,15-16,19H2,1-3H3,(H,31,32)(H,33,35)/t25-/m0/s1
• InChIKey: UYKAFPVPYWNVMM-VWLOTQADSA-N
• XLogP: 5.34
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate (CID 135129072) is tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate?

The InChIKey is UYKAFPVPYWNVMM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,3)36-28(35)33-25(19-34)15-20-8-12-23(13-9-20)26-17-32-27(18-30-26)31-16-21-10-11-22-6-4-5-7-24(22)14-21/h4-14,17-18,25,34H,15-16,19H2,1-3H3,(H,31,32)(H,33,35)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 484.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 135129072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).