benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C23H23BrN4O4 — CID 44608977

About benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 44608977) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 44608977
• Molecular Formula: C23H23BrN4O4
• Molecular Weight: 499.37 g/mol
• Exact Mass: 498.09
• IUPAC Name: benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1
• InChI: InChI=1S/C23H23BrN4O4/c24-21-11-17(32-28-21)13-26-22(29)20(10-16-12-25-19-9-5-4-8-18(16)19)27-23(30)31-14-15-6-2-1-3-7-15/h1-9,12,17,20,25H,10-11,13-14H2,(H,26,29)(H,27,30)/t17-,20?/m0/s1
• InChIKey: MAQVWGRATZCTBU-DIMJTDRSSA-N
• XLogP: 3.62
• TPSA: 104.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 44608977) is benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MAQVWGRATZCTBU-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c24-21-11-17(32-28-21)13-26-22(29)20(10-16-12-25-19-9-5-4-8-18(16)19)27-23(30)31-14-15-6-2-1-3-7-15/h1-9,12,17,20,25H,10-11,13-14H2,(H,26,29)(H,27,30)/t17-,20?/m0/s1.

What are the key properties of benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 499.37 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44608977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).