tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C31H36BrN3O6 — CID 118582214

About tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 118582214) has the molecular formula C31H36BrN3O6 and a molecular weight of 626.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 118582214
• Molecular Formula: C31H36BrN3O6
• Molecular Weight: 626.55 g/mol
• Exact Mass: 625.18
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)COc2c(C)cccc21
• InChI: InChI=1S/C31H36BrN3O6/c1-18-9-8-10-25-27(18)40-17-24(33-28(36)19(2)34(6)30(38)41-31(3,4)5)29(37)35(25)16-23-22-13-12-21(32)15-20(22)11-14-26(23)39-7/h8-15,19,24H,16-17H2,1-7H3,(H,33,36)/t19-,24-/m0/s1
• InChIKey: JWJPZZDXTYVDRW-CYFREDJKSA-N
• XLogP: 5.59
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 118582214) is tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)COc2c(C)cccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is JWJPZZDXTYVDRW-CYFREDJKSA-N. The full InChI is InChI=1S/C31H36BrN3O6/c1-18-9-8-10-25-27(18)40-17-24(33-28(36)19(2)34(6)30(38)41-31(3,4)5)29(37)35(25)16-23-22-13-12-21(32)15-20(22)11-14-26(23)39-7/h8-15,19,24H,16-17H2,1-7H3,(H,33,36)/t19-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 626.55 g/mol, XLogP of 5.59, 6 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-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118582214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).