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

C28H30N2O6 — CID 160885703

IUPACmethyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCC[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
InChIInChI=1S/C28H30N2O6/c1-5-17(2)26(31)29-22-16-36-25-9-7-6-8-23(25)30(27(22)32)15-21-20-12-10-19(28(33)35-4)14-18(20)11-13-24(21)34-3/h6-14,17,22H,5,15-16H2,1-4H3,(H,29,31)/t17-,22+/m1/s1
InChIKeySNPICYZCRXCARC-VGSWGCGISA-N
MW490.56 g/mol
LogP4.09
Rot. Bonds7

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

methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (PubChem CID 160885703) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
PubChem CID160885703
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Namemethyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
SMILESCC[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)OC)ccc23)C1=O
InChIInChI=1S/C28H30N2O6/c1-5-17(2)26(31)29-22-16-36-25-9-7-6-8-23(25)30(27(22)32)15-21-20-12-10-19(28(33)35-4)14-18(20)11-13-24(21)34-3/h6-14,17,22H,5,15-16H2,1-4H3,(H,29,31)/t17-,22+/m1/s1
InChIKeySNPICYZCRXCARC-VGSWGCGISA-N
XLogP4.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 123305555
6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728
methyl 6-methoxy-5-[[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 90037052
[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118574369
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
(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 148971901
N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[3-[[3-[1-(methylamino)ethyl]oxiran-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide
CID 123791515
methyl 5-[[(3S)-1-(4-aminobenzoyl)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate;hydrochloride
CID 118076943
N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide
CID 123625313
(2R)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylbutanamide
CID 162000883
(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 149470080
[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 90037291

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]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-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate (CID 160885703) is methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]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-[[(2R)-2-methylbutanoyl]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-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is CC[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-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
The InChIKey is SNPICYZCRXCARC-VGSWGCGISA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-17(2)26(31)29-22-16-36-25-9-7-6-8-23(25)30(27(22)32)15-21-20-12-10-19(28(33)35-4)14-18(20)11-13-24(21)34-3/h6-14,17,22H,5,15-16H2,1-4H3,(H,29,31)/t17-,22+/m1/s1.
What are the key properties of methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate?
methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 160885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).