6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid

C32H37N3O7 — CID 118555760

IUPAC6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)ccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C32H37N3O7/c1-19(34(5)31(40)42-32(2,3)4)28(36)33-25-15-12-20-9-7-8-10-26(20)35(29(25)37)18-24-23-14-11-22(30(38)39)17-21(23)13-16-27(24)41-6/h7-11,13-14,16-17,19,25H,12,15,18H2,1-6H3,(H,33,36)(H,38,39)
InChIKeyIOXKLGRRBJXNEC-UHFFFAOYSA-N
MW575.66 g/mol
LogP4.77
Rot. Bonds7

About 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid

6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid (PubChem CID 118555760) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid
PubChem CID118555760
Molecular FormulaC32H37N3O7
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Name6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)ccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C32H37N3O7/c1-19(34(5)31(40)42-32(2,3)4)28(36)33-25-15-12-20-9-7-8-10-26(20)35(29(25)37)18-24-23-14-11-22(30(38)39)17-21(23)13-16-27(24)41-6/h7-11,13-14,16-17,19,25H,12,15,18H2,1-6H3,(H,33,36)(H,38,39)
InChIKeyIOXKLGRRBJXNEC-UHFFFAOYSA-N
XLogP4.77
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid (CID 118555760) is 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid is COc1ccc2cc(C(=O)O)ccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid?
The InChIKey is IOXKLGRRBJXNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-19(34(5)31(40)42-32(2,3)4)28(36)33-25-15-12-20-9-7-8-10-26(20)35(29(25)37)18-24-23-14-11-22(30(38)39)17-21(23)13-16-27(24)41-6/h7-11,13-14,16-17,19,25H,12,15,18H2,1-6H3,(H,33,36)(H,38,39).
What are the key properties of 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid?
6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 118555760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).