tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C23H31BrN4O5 — CID 166747931

About tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 166747931) has the molecular formula C23H31BrN4O5 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 166747931
• Molecular Formula: C23H31BrN4O5
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: CC(CCC(N)=O)NC(=O)[C@@H]1Cc2cc(Br)cc3c2N1C(=O)[C@@H](NC(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C23H31BrN4O5/c1-12(5-8-18(25)29)26-20(30)17-11-14-10-15(24)9-13-6-7-16(21(31)28(17)19(13)14)27-22(32)33-23(2,3)4/h9-10,12,16-17H,5-8,11H2,1-4H3,(H2,25,29)(H,26,30)(H,27,32)/t12?,16-,17-/m0/s1
• InChIKey: LLQUASNGUWTUIU-XZNKJRRYSA-N
• XLogP: 2.32
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 166747931) is tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CC(CCC(N)=O)NC(=O)[C@@H]1Cc2cc(Br)cc3c2N1C(=O)[C@@H](NC(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The InChIKey is LLQUASNGUWTUIU-XZNKJRRYSA-N. The full InChI is InChI=1S/C23H31BrN4O5/c1-12(5-8-18(25)29)26-20(30)17-11-14-10-15(24)9-13-6-7-16(21(31)28(17)19(13)14)27-22(32)33-23(2,3)4/h9-10,12,16-17H,5-8,11H2,1-4H3,(H2,25,29)(H,26,30)(H,27,32)/t12?,16-,17-/m0/s1.

What are the key properties of tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 523.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 166747931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).