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

C27H29N3O6 — CID 73058107

IUPACmethyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
InChIInChI=1S/C27H29N3O6/c1-16(28-2)25(31)29-21-15-36-24-8-6-5-7-22(24)30(26(21)32)14-20-19-11-9-18(27(33)35-4)13-17(19)10-12-23(20)34-3/h5-13,16,21,28H,14-15H2,1-4H3,(H,29,31)/t16-,21-/m0/s1
InChIKeyXVRXCRGYPZBSBD-KKSFZXQISA-N
MW491.54 g/mol
LogP2.65
Rot. Bonds7

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

methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (PubChem CID 73058107) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
PubChem CID73058107
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Namemethyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
InChIInChI=1S/C27H29N3O6/c1-16(28-2)25(31)29-21-15-36-24-8-6-5-7-22(24)30(26(21)32)14-20-19-11-9-18(27(33)35-4)13-17(19)10-12-23(20)34-3/h5-13,16,21,28H,14-15H2,1-4H3,(H,29,31)/t16-,21-/m0/s1
InChIKeyXVRXCRGYPZBSBD-KKSFZXQISA-N
XLogP2.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (CID 73058107) is methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O.
What is the InChIKey of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The InChIKey is XVRXCRGYPZBSBD-KKSFZXQISA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16(28-2)25(31)29-21-15-36-24-8-6-5-7-22(24)30(26(21)32)14-20-19-11-9-18(27(33)35-4)13-17(19)10-12-23(20)34-3/h5-13,16,21,28H,14-15H2,1-4H3,(H,29,31)/t16-,21-/m0/s1.
What are the key properties of methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 73058107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).