5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid

C30H32BrN3O7 — CID 118574207

IUPAC5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
SMILESCC(C(=O)NC1COc2c(C(=O)O)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32BrN3O7/c1-17(33(5)29(39)41-30(2,3)4)26(35)32-23-16-40-25-21(28(37)38)11-8-12-24(25)34(27(23)36)15-18-13-14-22(31)20-10-7-6-9-19(18)20/h6-14,17,23H,15-16H2,1-5H3,(H,32,35)(H,37,38)
InChIKeySTBRHEPNHPVLLG-UHFFFAOYSA-N
MW626.50 g/mol
LogP4.97
Rot. Bonds6

About 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid

5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (PubChem CID 118574207) has the molecular formula C30H32BrN3O7 and a molecular weight of 626.50 g/mol. Its IUPAC name is 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
PubChem CID118574207
Molecular FormulaC30H32BrN3O7
Molecular Weight626.50 g/mol
Exact Mass625.14
IUPAC Name5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid
SMILESCC(C(=O)NC1COc2c(C(=O)O)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32BrN3O7/c1-17(33(5)29(39)41-30(2,3)4)26(35)32-23-16-40-25-21(28(37)38)11-8-12-24(25)34(27(23)36)15-18-13-14-22(31)20-10-7-6-9-19(18)20/h6-14,17,23H,15-16H2,1-5H3,(H,32,35)(H,37,38)
InChIKeySTBRHEPNHPVLLG-UHFFFAOYSA-N
XLogP4.97
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 118574389
methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 118574241
tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118582214
tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 134227501
tert-butyl N-[(2S)-1-[[(3S)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 131749986
4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
CID 118076967
methyl 5-[[1-(3-aminopropanoyl)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]methyl]-6-methoxynaphthalene-1-carboxylate
CID 118077177
(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 73054854
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
methyl 4-[(3S)-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-4-oxobutanoate
CID 118077250
tert-butyl N-[(2R)-1-[[(5S,8S,10aR)-8-[(4-bromophenyl)methylcarbamoyl]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 163203451
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118076550

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
The IUPAC name of 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (CID 118574207) is 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid is CC(C(=O)NC1COc2c(C(=O)O)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
The InChIKey is STBRHEPNHPVLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O7/c1-17(33(5)29(39)41-30(2,3)4)26(35)32-23-16-40-25-21(28(37)38)11-8-12-24(25)34(27(23)36)15-18-13-14-22(31)20-10-7-6-9-19(18)20/h6-14,17,23H,15-16H2,1-5H3,(H,32,35)(H,37,38).
What are the key properties of 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid?
5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid has a molecular weight of 626.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromonaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 118574207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).