methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

C30H34N2O6 — CID 160782956

About methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate

methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 160782956) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• PubChem CID: 160782956
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
• SMILES: CC[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C
• InChI: InChI=1S/C30H34N2O6/c1-7-18(3)28(33)31-27-19(4)38-26-14-17(2)8-12-24(26)32(29(27)34)16-23-22-11-9-21(30(35)37-6)15-20(22)10-13-25(23)36-5/h8-15,18-19,27H,7,16H2,1-6H3,(H,31,33)/t18-,19+,27+/m1/s1
• InChIKey: SAUZHQLIWBOCAZ-RYTUXRKISA-N
• XLogP: 4.79
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The IUPAC name of methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 160782956) is methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

What is the SMILES notation for methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The canonical SMILES for methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is CC[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C.

What is the InChIKey of methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

The InChIKey is SAUZHQLIWBOCAZ-RYTUXRKISA-N. The full InChI is InChI=1S/C30H34N2O6/c1-7-18(3)28(33)31-27-19(4)38-26-14-17(2)8-12-24(26)32(29(27)34)16-23-22-11-9-21(30(35)37-6)15-20(22)10-13-25(23)36-5/h8-15,18-19,27H,7,16H2,1-6H3,(H,31,33)/t18-,19+,27+/m1/s1.

What are the key properties of methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?

methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 160782956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).