methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate

C32H36BrN3O8 — CID 118574241

About methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate

methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (PubChem CID 118574241) has the molecular formula C32H36BrN3O8 and a molecular weight of 670.56 g/mol. Its IUPAC name is methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• PubChem CID: 118574241
• Molecular Formula: C32H36BrN3O8
• Molecular Weight: 670.56 g/mol
• Exact Mass: 669.17
• IUPAC Name: methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• SMILES: COC(=O)c1cccc2c1OCC(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N2Cc1c(OC)ccc2cc(Br)ccc12
• InChI: InChI=1S/C32H36BrN3O8/c1-18(35(5)31(40)44-32(2,3)4)28(37)34-24-17-43-27-22(30(39)42-7)9-8-10-25(27)36(29(24)38)16-23-21-13-12-20(33)15-19(21)11-14-26(23)41-6/h8-15,18,24H,16-17H2,1-7H3,(H,34,37)
• InChIKey: FFOLPFALXKXVBK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The IUPAC name of methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (CID 118574241) is methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate.

What is the SMILES notation for methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The canonical SMILES for methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is COC(=O)c1cccc2c1OCC(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N2Cc1c(OC)ccc2cc(Br)ccc12.

What is the InChIKey of methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The InChIKey is FFOLPFALXKXVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O8/c1-18(35(5)31(40)44-32(2,3)4)28(37)34-24-17-43-27-22(30(39)42-7)9-8-10-25(27)36(29(24)38)16-23-21-13-12-20(33)15-19(21)11-14-26(23)41-6/h8-15,18,24H,16-17H2,1-7H3,(H,34,37).

What are the key properties of methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate has a molecular weight of 670.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is sourced from PubChem (CID 118574241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).