methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

C32H37N3O9 — CID 90037317

About methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 90037317) has the molecular formula C32H37N3O9 and a molecular weight of 607.66 g/mol. Its IUPAC name is methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• PubChem CID: 90037317
• Molecular Formula: C32H37N3O9
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.25
• IUPAC Name: methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(CN3C(=O)C(NC(=O)OC(C)(C)C)COc4c(C(=O)N(C)CCO)cccc43)c(OC)ccc2c1
• InChI: InChI=1S/C32H37N3O9/c1-32(2,3)44-31(40)33-24-18-43-27-22(28(37)34(4)14-15-36)8-7-9-25(27)35(29(24)38)17-23-21-12-10-20(30(39)42-6)16-19(21)11-13-26(23)41-5/h7-13,16,24,36H,14-15,17-18H2,1-6H3,(H,33,40)
• InChIKey: NEZWGBVNFJDGMO-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The IUPAC name of methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 90037317) is methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

What is the SMILES notation for methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The canonical SMILES for methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is COC(=O)c1ccc2c(CN3C(=O)C(NC(=O)OC(C)(C)C)COc4c(C(=O)N(C)CCO)cccc43)c(OC)ccc2c1.

What is the InChIKey of methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The InChIKey is NEZWGBVNFJDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O9/c1-32(2,3)44-31(40)33-24-18-43-27-22(28(37)34(4)14-15-36)8-7-9-25(27)35(29(24)38)17-23-21-12-10-20(30(39)42-6)16-19(21)11-13-26(23)41-5/h7-13,16,24,36H,14-15,17-18H2,1-6H3,(H,33,40).

What are the key properties of methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[9-[2-hydroxyethyl(methyl)carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 90037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).