tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate

C28H44N4O4 — CID 58276856

About tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 58276856) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58276856
• Molecular Formula: C28H44N4O4
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.34
• IUPAC Name: tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)CC(C)C)cc2)n(C)n1
• InChI: InChI=1S/C28H44N4O4/c1-19(2)16-32(17-20(3)4)26(33)25(29-27(34)36-28(6,7)8)15-22-10-12-24(13-11-22)35-18-23-14-21(5)30-31(23)9/h10-14,19-20,25H,15-18H2,1-9H3,(H,29,34)/t25-/m0/s1
• InChIKey: CATZFZZBOQGJSV-VWLOTQADSA-N
• XLogP: 4.88
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 58276856) is tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate is Cc1cc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)CC(C)C)cc2)n(C)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is CATZFZZBOQGJSV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-19(2)16-32(17-20(3)4)26(33)25(29-27(34)36-28(6,7)8)15-22-10-12-24(13-11-22)35-18-23-14-21(5)30-31(23)9/h10-14,19-20,25H,15-18H2,1-9H3,(H,29,34)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 500.68 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58276856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).