[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid

C26H26BrN3O6 — CID 118574369

About [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 118574369) has the molecular formula C26H26BrN3O6 and a molecular weight of 556.41 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 118574369
• Molecular Formula: C26H26BrN3O6
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.10
• IUPAC Name: [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](NC(=O)O)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C26H26BrN3O6/c1-3-19(29-26(33)34)24(31)28-20-14-36-23-7-5-4-6-21(23)30(25(20)32)13-18-17-10-9-16(27)12-15(17)8-11-22(18)35-2/h4-12,19-20,29H,3,13-14H2,1-2H3,(H,28,31)(H,33,34)/t19-,20-/m0/s1
• InChIKey: QXSPSHZSTYNBRK-PMACEKPBSA-N
• XLogP: 4.07
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid (CID 118574369) is [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid is CC[C@H](NC(=O)O)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid?

The InChIKey is QXSPSHZSTYNBRK-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26BrN3O6/c1-3-19(29-26(33)34)24(31)28-20-14-36-23-7-5-4-6-21(23)30(25(20)32)13-18-17-10-9-16(27)12-15(17)8-11-22(18)35-2/h4-12,19-20,29H,3,13-14H2,1-2H3,(H,28,31)(H,33,34)/t19-,20-/m0/s1.

What are the key properties of [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 556.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118574369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).