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

C29H33N3O6 — CID 73054292

IUPACmethyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C
InChIInChI=1S/C29H33N3O6/c1-16-7-11-23-25(13-16)38-18(3)26(31-27(33)17(2)30-4)28(34)32(23)15-22-21-10-8-20(29(35)37-6)14-19(21)9-12-24(22)36-5/h7-14,17-18,26,30H,15H2,1-6H3,(H,31,33)/t17-,18-,26-/m0/s1
InChIKeyGLMYCUJMYACUKQ-XWXLMPLOSA-N
MW519.60 g/mol
LogP3.35
Rot. Bonds7

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

methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (PubChem CID 73054292) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
PubChem CID73054292
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Namemethyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)c2ccc(C)cc2O[C@H]1C
InChIInChI=1S/C29H33N3O6/c1-16-7-11-23-25(13-16)38-18(3)26(31-27(33)17(2)30-4)28(34)32(23)15-22-21-10-8-20(29(35)37-6)14-19(21)9-12-24(22)36-5/h7-14,17-18,26,30H,15H2,1-6H3,(H,31,33)/t17-,18-,26-/m0/s1
InChIKeyGLMYCUJMYACUKQ-XWXLMPLOSA-N
XLogP3.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate (CID 73054292) is methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is CN[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-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?
The InChIKey is GLMYCUJMYACUKQ-XWXLMPLOSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-16-7-11-23-25(13-16)38-18(3)26(31-27(33)17(2)30-4)28(34)32(23)15-22-21-10-8-20(29(35)37-6)14-19(21)9-12-24(22)36-5/h7-14,17-18,26,30H,15H2,1-6H3,(H,31,33)/t17-,18-,26-/m0/s1.
What are the key properties of methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate?
methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S,3S)-2,8-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 73054292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).